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2808 lines
127 KiB
Plaintext
2808 lines
127 KiB
Plaintext
data_ALA
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#
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_chem_comp.id ALA
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_chem_comp.name ALANINE
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_chem_comp.type "L-PEPTIDE LINKING"
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_chem_comp.pdbx_type ATOMP
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_chem_comp.formula "C3 H7 N O2"
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_chem_comp.mon_nstd_parent_comp_id ?
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_chem_comp.pdbx_synonyms ?
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_chem_comp.pdbx_formal_charge 0
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_chem_comp.pdbx_initial_date 1999-07-08
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_chem_comp.pdbx_modified_date 2011-06-04
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_chem_comp.pdbx_ambiguous_flag N
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_chem_comp.pdbx_release_status REL
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_chem_comp.pdbx_replaced_by ?
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_chem_comp.pdbx_replaces ?
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_chem_comp.formula_weight 89.093
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_chem_comp.one_letter_code A
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_chem_comp.three_letter_code ALA
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_chem_comp.pdbx_model_coordinates_details ?
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_chem_comp.pdbx_model_coordinates_missing_flag N
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_chem_comp.pdbx_ideal_coordinates_details ?
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_chem_comp.pdbx_ideal_coordinates_missing_flag N
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_chem_comp.pdbx_model_coordinates_db_code ?
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_chem_comp.pdbx_subcomponent_list ?
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_chem_comp.pdbx_processing_site RCSB
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#
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loop_
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_chem_comp_atom.comp_id
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_chem_comp_atom.atom_id
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_chem_comp_atom.alt_atom_id
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_chem_comp_atom.type_symbol
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_chem_comp_atom.charge
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_chem_comp_atom.pdbx_align
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_chem_comp_atom.pdbx_aromatic_flag
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_chem_comp_atom.pdbx_leaving_atom_flag
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_chem_comp_atom.pdbx_stereo_config
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_chem_comp_atom.model_Cartn_x
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_chem_comp_atom.model_Cartn_y
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_chem_comp_atom.model_Cartn_z
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_chem_comp_atom.pdbx_model_Cartn_x_ideal
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_chem_comp_atom.pdbx_model_Cartn_y_ideal
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_chem_comp_atom.pdbx_model_Cartn_z_ideal
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_chem_comp_atom.pdbx_component_atom_id
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_chem_comp_atom.pdbx_component_comp_id
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_chem_comp_atom.pdbx_ordinal
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ALA N N N 0 1 N N N 2.281 26.213 12.804 -0.966 0.493 1.500 N ALA 1
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ALA CA CA C 0 1 N N S 1.169 26.942 13.411 0.257 0.418 0.692 CA ALA 2
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ALA C C C 0 1 N N N 1.539 28.344 13.874 -0.094 0.017 -0.716 C ALA 3
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ALA O O O 0 1 N N N 2.709 28.647 14.114 -1.056 -0.682 -0.923 O ALA 4
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ALA CB CB C 0 1 N N N 0.601 26.143 14.574 1.204 -0.620 1.296 CB ALA 5
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ALA OXT OXT O 0 1 N Y N 0.523 29.194 13.997 0.661 0.439 -1.742 OXT ALA 6
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ALA H H H 0 1 N N N 2.033 25.273 12.493 -1.383 -0.425 1.482 H ALA 7
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ALA H2 HN2 H 0 1 N Y N 3.080 26.184 13.436 -0.676 0.661 2.452 H2 ALA 8
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ALA HA HA H 0 1 N N N 0.399 27.067 12.613 0.746 1.392 0.682 HA ALA 9
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ALA HB1 1HB H 0 1 N N N -0.247 26.699 15.037 1.459 -0.330 2.316 HB1 ALA 10
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ALA HB2 2HB H 0 1 N N N 0.308 25.110 14.270 0.715 -1.594 1.307 HB2 ALA 11
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ALA HB3 3HB H 0 1 N N N 1.384 25.876 15.321 2.113 -0.676 0.697 HB3 ALA 12
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ALA HXT HXT H 0 1 N Y N 0.753 30.069 14.286 0.435 0.182 -2.647 HXT ALA 13
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#
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loop_
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_chem_comp_bond.comp_id
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_chem_comp_bond.atom_id_1
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_chem_comp_bond.atom_id_2
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_chem_comp_bond.value_order
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_chem_comp_bond.pdbx_aromatic_flag
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_chem_comp_bond.pdbx_stereo_config
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_chem_comp_bond.pdbx_ordinal
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ALA N CA SING N N 1
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ALA N H SING N N 2
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ALA N H2 SING N N 3
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ALA CA C SING N N 4
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ALA CA CB SING N N 5
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ALA CA HA SING N N 6
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ALA C O DOUB N N 7
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ALA C OXT SING N N 8
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ALA CB HB1 SING N N 9
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ALA CB HB2 SING N N 10
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ALA CB HB3 SING N N 11
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ALA OXT HXT SING N N 12
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#
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loop_
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_pdbx_chem_comp_descriptor.comp_id
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_pdbx_chem_comp_descriptor.type
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_pdbx_chem_comp_descriptor.program
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_pdbx_chem_comp_descriptor.program_version
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_pdbx_chem_comp_descriptor.descriptor
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ALA SMILES ACDLabs 10.04 "O=C(O)C(N)C"
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ALA SMILES_CANONICAL CACTVS 3.341 "C[C@H](N)C(O)=O"
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ALA SMILES CACTVS 3.341 "C[CH](N)C(O)=O"
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ALA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@@H](C(=O)O)N"
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ALA SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(=O)O)N"
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ALA InChI InChI 1.03 "InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)/t2-/m0/s1"
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ALA InChIKey InChI 1.03 QNAYBMKLOCPYGJ-REOHCLBHSA-N
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#
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loop_
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_pdbx_chem_comp_identifier.comp_id
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_pdbx_chem_comp_identifier.type
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_pdbx_chem_comp_identifier.program
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_pdbx_chem_comp_identifier.program_version
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_pdbx_chem_comp_identifier.identifier
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ALA "SYSTEMATIC NAME" ACDLabs 10.04 L-alanine
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ALA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-aminopropanoic acid"
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#
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loop_
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_pdbx_chem_comp_audit.comp_id
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_pdbx_chem_comp_audit.action_type
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_pdbx_chem_comp_audit.date
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_pdbx_chem_comp_audit.processing_site
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ALA "Create component" 1999-07-08 RCSB
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ALA "Modify descriptor" 2011-06-04 RCSB
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#
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data_ARG
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#
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_chem_comp.id ARG
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_chem_comp.name ARGININE
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_chem_comp.type "L-PEPTIDE LINKING"
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_chem_comp.pdbx_type ATOMP
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_chem_comp.formula "C6 H15 N4 O2"
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_chem_comp.mon_nstd_parent_comp_id ?
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_chem_comp.pdbx_synonyms ?
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_chem_comp.pdbx_formal_charge 1
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_chem_comp.pdbx_initial_date 1999-07-08
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_chem_comp.pdbx_modified_date 2011-06-04
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_chem_comp.pdbx_ambiguous_flag N
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_chem_comp.pdbx_release_status REL
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_chem_comp.pdbx_replaced_by ?
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_chem_comp.pdbx_replaces ?
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_chem_comp.formula_weight 175.209
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_chem_comp.one_letter_code R
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_chem_comp.three_letter_code ARG
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_chem_comp.pdbx_model_coordinates_details ?
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_chem_comp.pdbx_model_coordinates_missing_flag N
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_chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2"
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_chem_comp.pdbx_ideal_coordinates_missing_flag N
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_chem_comp.pdbx_model_coordinates_db_code ?
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_chem_comp.pdbx_subcomponent_list ?
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_chem_comp.pdbx_processing_site RCSB
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#
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loop_
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_chem_comp_atom.comp_id
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_chem_comp_atom.atom_id
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_chem_comp_atom.alt_atom_id
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_chem_comp_atom.type_symbol
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_chem_comp_atom.charge
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_chem_comp_atom.pdbx_align
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_chem_comp_atom.pdbx_aromatic_flag
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_chem_comp_atom.pdbx_leaving_atom_flag
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_chem_comp_atom.pdbx_stereo_config
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_chem_comp_atom.model_Cartn_x
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_chem_comp_atom.model_Cartn_y
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_chem_comp_atom.model_Cartn_z
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_chem_comp_atom.pdbx_model_Cartn_x_ideal
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_chem_comp_atom.pdbx_model_Cartn_y_ideal
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_chem_comp_atom.pdbx_model_Cartn_z_ideal
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_chem_comp_atom.pdbx_component_atom_id
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_chem_comp_atom.pdbx_component_comp_id
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_chem_comp_atom.pdbx_ordinal
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ARG N N N 0 1 N N N 69.812 14.685 89.810 -0.469 1.110 -0.993 N ARG 1
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ARG CA CA C 0 1 N N S 70.052 14.573 91.280 0.004 2.294 -1.708 CA ARG 2
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ARG C C C 0 1 N N N 71.542 14.389 91.604 -0.907 2.521 -2.901 C ARG 3
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ARG O O O 0 1 N N N 72.354 14.342 90.659 -1.827 1.789 -3.242 O ARG 4
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ARG CB CB C 0 1 N N N 69.227 13.419 91.854 1.475 2.150 -2.127 CB ARG 5
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ARG CG CG C 0 1 N N N 67.722 13.607 91.686 1.745 1.017 -3.130 CG ARG 6
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ARG CD CD C 0 1 N N N 66.952 12.344 92.045 3.210 0.954 -3.557 CD ARG 7
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ARG NE NE N 0 1 N N N 67.307 11.224 91.178 4.071 0.726 -2.421 NE ARG 8
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ARG CZ CZ C 0 1 N N N 66.932 9.966 91.380 5.469 0.624 -2.528 CZ ARG 9
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ARG NH1 NH1 N 0 1 N N N 66.176 9.651 92.421 6.259 0.404 -1.405 NH1 ARG 10
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ARG NH2 NH2 N 1 1 N N N 67.344 9.015 90.554 6.078 0.744 -3.773 NH2 ARG 11
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ARG OXT OXT O 0 1 N Y N 71.901 14.320 92.798 -0.588 3.659 -3.574 OXT ARG 12
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ARG H H H 0 1 N N N 68.822 14.807 89.594 -0.058 0.903 -0.109 H ARG 13
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ARG H2 HN2 H 0 1 N Y N 70.205 13.888 89.308 -1.024 0.452 -1.494 H2 ARG 14
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ARG HA HA H 0 1 N N N 69.728 15.528 91.756 -0.103 3.152 -1.034 HA ARG 15
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ARG HB2 1HB H 0 1 N N N 69.554 12.445 91.420 2.086 1.988 -1.230 HB2 ARG 16
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ARG HB3 2HB H 0 1 N N N 69.486 13.241 92.923 1.814 3.099 -2.563 HB3 ARG 17
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ARG HG2 1HG H 0 1 N N N 67.355 14.485 92.266 1.136 1.170 -4.029 HG2 ARG 18
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ARG HG3 2HG H 0 1 N N N 67.468 13.958 90.658 1.447 0.054 -2.698 HG3 ARG 19
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ARG HD2 1HD H 0 1 N N N 67.083 12.081 93.120 3.348 0.133 -4.269 HD2 ARG 20
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ARG HD3 2HD H 0 1 N N N 65.851 12.525 92.042 3.505 1.880 -4.062 HD3 ARG 21
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ARG HE HE H 0 1 N N N 68.324 11.220 91.100 3.674 0.627 -1.479 HE ARG 22
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ARG HH11 1HH1 H 0 0 N N N 65.888 8.684 92.576 7.271 0.331 -1.484 HH11 ARG 23
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ARG HH12 2HH1 H 0 0 N N N 65.339 10.234 92.397 5.858 0.307 -0.476 HH12 ARG 24
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ARG HH21 1HH2 H 0 0 N N N 67.926 9.257 89.752 5.530 0.906 -4.614 HH21 ARG 25
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ARG HH22 2HH2 H 0 0 N N N 67.056 8.048 90.709 7.088 0.675 -3.874 HH22 ARG 26
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ARG HXT HXT H 0 1 N Y N 72.822 14.206 92.998 -1.149 3.855 -4.355 HXT ARG 27
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#
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loop_
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_chem_comp_bond.comp_id
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_chem_comp_bond.atom_id_1
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_chem_comp_bond.atom_id_2
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_chem_comp_bond.value_order
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_chem_comp_bond.pdbx_aromatic_flag
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_chem_comp_bond.pdbx_stereo_config
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_chem_comp_bond.pdbx_ordinal
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ARG N CA SING N N 1
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ARG N H SING N N 2
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ARG N H2 SING N N 3
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ARG CA C SING N N 4
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ARG CA CB SING N N 5
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ARG CA HA SING N N 6
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ARG C O DOUB N N 7
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ARG C OXT SING N N 8
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ARG CB CG SING N N 9
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ARG CB HB2 SING N N 10
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ARG CB HB3 SING N N 11
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ARG CG CD SING N N 12
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ARG CG HG2 SING N N 13
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ARG CG HG3 SING N N 14
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ARG CD NE SING N N 15
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ARG CD HD2 SING N N 16
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ARG CD HD3 SING N N 17
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ARG NE CZ SING N N 18
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ARG NE HE SING N N 19
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ARG CZ NH1 SING N N 20
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ARG CZ NH2 DOUB N N 21
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ARG NH1 HH11 SING N N 22
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ARG NH1 HH12 SING N N 23
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ARG NH2 HH21 SING N N 24
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ARG NH2 HH22 SING N N 25
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ARG OXT HXT SING N N 26
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#
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loop_
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_pdbx_chem_comp_descriptor.comp_id
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_pdbx_chem_comp_descriptor.type
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_pdbx_chem_comp_descriptor.program
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_pdbx_chem_comp_descriptor.program_version
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_pdbx_chem_comp_descriptor.descriptor
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ARG SMILES ACDLabs 10.04 "O=C(O)C(N)CCCN\C(=[NH2+])N"
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ARG SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCNC(N)=[NH2+])C(O)=O"
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ARG SMILES CACTVS 3.341 "N[CH](CCCNC(N)=[NH2+])C(O)=O"
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ARG SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C[C@@H](C(=O)O)N)CNC(=[NH2+])N"
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ARG SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(C(=O)O)N)CNC(=[NH2+])N"
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ARG InChI InChI 1.03 "InChI=1S/C6H14N4O2/c7-4(5(11)12)2-1-3-10-6(8)9/h4H,1-3,7H2,(H,11,12)(H4,8,9,10)/p+1/t4-/m0/s1"
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ARG InChIKey InChI 1.03 ODKSFYDXXFIFQN-BYPYZUCNSA-O
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#
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loop_
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_pdbx_chem_comp_identifier.comp_id
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_pdbx_chem_comp_identifier.type
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_pdbx_chem_comp_identifier.program
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_pdbx_chem_comp_identifier.program_version
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_pdbx_chem_comp_identifier.identifier
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ARG "SYSTEMATIC NAME" ACDLabs 10.04 "amino{[(4S)-4-amino-4-carboxybutyl]amino}methaniminium"
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ARG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[amino-[[(4S)-4-amino-5-hydroxy-5-oxo-pentyl]amino]methylidene]azanium"
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#
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loop_
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_pdbx_chem_comp_audit.comp_id
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_pdbx_chem_comp_audit.action_type
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_pdbx_chem_comp_audit.date
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_pdbx_chem_comp_audit.processing_site
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ARG "Create component" 1999-07-08 RCSB
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ARG "Modify descriptor" 2011-06-04 RCSB
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#
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data_ASN
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#
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_chem_comp.id ASN
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_chem_comp.name ASPARAGINE
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_chem_comp.type "L-PEPTIDE LINKING"
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_chem_comp.pdbx_type ATOMP
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_chem_comp.formula "C4 H8 N2 O3"
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_chem_comp.mon_nstd_parent_comp_id ?
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_chem_comp.pdbx_synonyms ?
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_chem_comp.pdbx_formal_charge 0
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_chem_comp.pdbx_initial_date 1999-07-08
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_chem_comp.pdbx_modified_date 2014-11-11
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_chem_comp.pdbx_ambiguous_flag N
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_chem_comp.pdbx_release_status REL
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_chem_comp.pdbx_replaced_by ?
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_chem_comp.pdbx_replaces ?
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_chem_comp.formula_weight 132.118
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_chem_comp.one_letter_code N
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_chem_comp.three_letter_code ASN
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_chem_comp.pdbx_model_coordinates_details ?
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_chem_comp.pdbx_model_coordinates_missing_flag N
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_chem_comp.pdbx_ideal_coordinates_details Corina
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_chem_comp.pdbx_ideal_coordinates_missing_flag N
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_chem_comp.pdbx_model_coordinates_db_code ?
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_chem_comp.pdbx_subcomponent_list ?
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_chem_comp.pdbx_processing_site EBI
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#
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loop_
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_chem_comp_atom.comp_id
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_chem_comp_atom.atom_id
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_chem_comp_atom.alt_atom_id
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_chem_comp_atom.type_symbol
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_chem_comp_atom.charge
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_chem_comp_atom.pdbx_align
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_chem_comp_atom.pdbx_aromatic_flag
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_chem_comp_atom.pdbx_leaving_atom_flag
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_chem_comp_atom.pdbx_stereo_config
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_chem_comp_atom.model_Cartn_x
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_chem_comp_atom.model_Cartn_y
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_chem_comp_atom.model_Cartn_z
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_chem_comp_atom.pdbx_model_Cartn_x_ideal
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_chem_comp_atom.pdbx_model_Cartn_y_ideal
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_chem_comp_atom.pdbx_model_Cartn_z_ideal
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_chem_comp_atom.pdbx_component_atom_id
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_chem_comp_atom.pdbx_component_comp_id
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_chem_comp_atom.pdbx_ordinal
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ASN N N N 0 1 N N N 15.295 16.641 19.776 -0.293 1.686 0.094 N ASN 1
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ASN CA CA C 0 1 N N S 15.702 17.913 20.397 -0.448 0.292 -0.340 CA ASN 2
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ASN C C C 0 1 N N N 14.630 18.500 21.234 -1.846 -0.179 -0.031 C ASN 3
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ASN O O O 0 1 N N N 14.949 19.152 22.234 -2.510 0.402 0.794 O ASN 4
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ASN CB CB C 0 1 N N N 16.088 18.882 19.297 0.562 -0.588 0.401 CB ASN 5
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ASN CG CG C 0 1 N N N 17.262 18.512 18.462 1.960 -0.197 -0.002 CG ASN 6
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ASN OD1 OD1 O 0 1 N N N 18.123 17.705 18.780 2.132 0.697 -0.804 OD1 ASN 7
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ASN ND2 ND2 N 0 1 N N N 17.281 19.172 17.284 3.019 -0.841 0.527 ND2 ASN 8
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ASN OXT OXT O 0 1 N Y N 13.386 18.353 20.865 -2.353 -1.243 -0.673 OXT ASN 9
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ASN H H H 0 1 N N N 16.048 16.284 19.223 -0.904 2.297 -0.427 H ASN 10
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ASN H2 HN2 H 0 1 N Y N 15.064 15.980 20.490 -0.453 1.776 1.086 H2 ASN 11
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ASN HA HA H 0 1 N N N 16.555 17.716 21.063 -0.270 0.223 -1.413 HA ASN 12
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ASN HB2 1HB H 0 1 N N N 15.224 18.966 18.622 0.442 -0.451 1.476 HB2 ASN 13
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ASN HB3 2HB H 0 1 N N N 16.323 19.842 19.779 0.389 -1.633 0.146 HB3 ASN 14
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ASN HD21 1HD2 H 0 0 N N N 18.021 19.008 16.631 2.881 -1.556 1.168 HD21 ASN 15
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ASN HD22 2HD2 H 0 0 N N N 16.555 19.824 17.065 3.919 -0.590 0.268 HD22 ASN 16
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ASN HXT HXT H 0 1 N Y N 12.819 18.813 21.473 -3.254 -1.508 -0.441 HXT ASN 17
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#
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loop_
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_chem_comp_bond.comp_id
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_chem_comp_bond.atom_id_1
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_chem_comp_bond.atom_id_2
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_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
ASN N CA SING N N 1
|
|
ASN N H SING N N 2
|
|
ASN N H2 SING N N 3
|
|
ASN CA C SING N N 4
|
|
ASN CA CB SING N N 5
|
|
ASN CA HA SING N N 6
|
|
ASN C O DOUB N N 7
|
|
ASN C OXT SING N N 8
|
|
ASN CB CG SING N N 9
|
|
ASN CB HB2 SING N N 10
|
|
ASN CB HB3 SING N N 11
|
|
ASN CG OD1 DOUB N N 12
|
|
ASN CG ND2 SING N N 13
|
|
ASN ND2 HD21 SING N N 14
|
|
ASN ND2 HD22 SING N N 15
|
|
ASN OXT HXT SING N N 16
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
ASN SMILES ACDLabs 12.01 "O=C(N)CC(N)C(=O)O"
|
|
ASN InChI InChI 1.03 "InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m0/s1"
|
|
ASN InChIKey InChI 1.03 DCXYFEDJOCDNAF-REOHCLBHSA-N
|
|
ASN SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(N)=O)C(O)=O"
|
|
ASN SMILES CACTVS 3.370 "N[CH](CC(N)=O)C(O)=O"
|
|
ASN SMILES_CANONICAL "OpenEye OEToolkits" 1.7.2 "C([C@@H](C(=O)O)N)C(=O)N"
|
|
ASN SMILES "OpenEye OEToolkits" 1.7.2 "C(C(C(=O)O)N)C(=O)N"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
ASN "SYSTEMATIC NAME" ACDLabs 12.01 L-asparagine
|
|
ASN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.2 "(2S)-2,4-bis(azanyl)-4-oxidanylidene-butanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
ASN "Create component" 1999-07-08 EBI
|
|
ASN "Modify leaving atom flag" 2010-12-17 RCSB
|
|
ASN "Modify descriptor" 2011-06-04 RCSB
|
|
ASN "Modify leaving atom flag" 2011-08-05 RCSB
|
|
ASN "Other modification" 2014-11-11 RCSB
|
|
#
|
|
|
|
data_ASP
|
|
#
|
|
_chem_comp.id ASP
|
|
_chem_comp.name "ASPARTIC ACID"
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C4 H7 N O4"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 133.103
|
|
_chem_comp.one_letter_code D
|
|
_chem_comp.three_letter_code ASP
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details Corina
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site EBI
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
ASP N N N 0 1 N N N 33.487 17.736 39.094 -0.317 1.688 0.066 N ASP 1
|
|
ASP CA CA C 0 1 N N S 34.909 17.506 38.709 -0.470 0.286 -0.344 CA ASP 2
|
|
ASP C C C 0 1 N N N 34.993 16.527 37.537 -1.868 -0.180 -0.029 C ASP 3
|
|
ASP O O O 0 1 N N N 36.106 16.031 37.261 -2.534 0.415 0.786 O ASP 4
|
|
ASP CB CB C 0 1 N N N 35.682 16.954 39.915 0.539 -0.580 0.413 CB ASP 5
|
|
ASP CG CG C 0 1 N N N 35.231 15.544 40.306 1.938 -0.195 0.004 CG ASP 6
|
|
ASP OD1 OD1 O 0 1 N N N 35.793 14.986 41.279 2.109 0.681 -0.810 OD1 ASP 7
|
|
ASP OD2 OD2 O 0 1 N N N 34.327 14.999 39.631 2.992 -0.826 0.543 OD2 ASP 8
|
|
ASP OXT OXT O 0 1 N Y N 33.935 16.265 36.913 -2.374 -1.256 -0.652 OXT ASP 9
|
|
ASP H H H 0 1 N N N 33.448 18.377 39.860 -0.928 2.289 -0.467 H ASP 10
|
|
ASP H2 HN2 H 0 1 N Y N 32.988 18.117 38.315 -0.478 1.795 1.056 H2 ASP 11
|
|
ASP HA HA H 0 1 N N N 35.356 18.461 38.395 -0.292 0.199 -1.416 HA ASP 12
|
|
ASP HB2 HB1 H 0 1 N N N 36.751 16.919 39.657 0.419 -0.425 1.485 HB2 ASP 13
|
|
ASP HB3 HB2 H 0 1 N N N 35.515 17.623 40.772 0.367 -1.630 0.176 HB3 ASP 14
|
|
ASP HD2 HD2 H 0 1 N N N 34.155 14.130 39.974 3.869 -0.545 0.250 HD2 ASP 15
|
|
ASP HXT HXT H 0 1 N Y N 34.122 15.645 36.218 -3.275 -1.517 -0.416 HXT ASP 16
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
ASP N CA SING N N 1
|
|
ASP N H SING N N 2
|
|
ASP N H2 SING N N 3
|
|
ASP CA C SING N N 4
|
|
ASP CA CB SING N N 5
|
|
ASP CA HA SING N N 6
|
|
ASP C O DOUB N N 7
|
|
ASP C OXT SING N N 8
|
|
ASP CB CG SING N N 9
|
|
ASP CB HB2 SING N N 10
|
|
ASP CB HB3 SING N N 11
|
|
ASP CG OD1 DOUB N N 12
|
|
ASP CG OD2 SING N N 13
|
|
ASP OD2 HD2 SING N N 14
|
|
ASP OXT HXT SING N N 15
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
ASP SMILES ACDLabs 12.01 "O=C(O)CC(N)C(=O)O"
|
|
ASP SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CC(O)=O)C(O)=O"
|
|
ASP SMILES CACTVS 3.370 "N[CH](CC(O)=O)C(O)=O"
|
|
ASP SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C([C@@H](C(=O)O)N)C(=O)O"
|
|
ASP SMILES "OpenEye OEToolkits" 1.7.0 "C(C(C(=O)O)N)C(=O)O"
|
|
ASP InChI InChI 1.03 "InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1"
|
|
ASP InChIKey InChI 1.03 CKLJMWTZIZZHCS-REOHCLBHSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
ASP "SYSTEMATIC NAME" ACDLabs 12.01 "L-aspartic acid"
|
|
ASP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanylbutanedioic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
ASP "Create component" 1999-07-08 EBI
|
|
ASP "Modify leaving atom flag" 2011-01-28 RCSB
|
|
ASP "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_CYS
|
|
#
|
|
_chem_comp.id CYS
|
|
_chem_comp.name CYSTEINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C3 H7 N O2 S"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces BTC
|
|
_chem_comp.formula_weight 121.158
|
|
_chem_comp.one_letter_code C
|
|
_chem_comp.three_letter_code CYS
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site RCSB
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
CYS N N N 0 1 N N N 22.585 13.716 37.715 1.585 0.483 -0.081 N CYS 1
|
|
CYS CA CA C 0 1 N N R 22.372 13.468 39.168 0.141 0.450 0.186 CA CYS 2
|
|
CYS C C C 0 1 N N N 21.806 14.686 39.893 -0.095 0.006 1.606 C CYS 3
|
|
CYS O O O 0 1 N N N 22.614 15.553 40.277 0.685 -0.742 2.143 O CYS 4
|
|
CYS CB CB C 0 1 N N N 23.683 13.019 39.828 -0.533 -0.530 -0.774 CB CYS 5
|
|
CYS SG SG S 0 1 N N N 25.202 13.440 38.921 -0.247 0.004 -2.484 SG CYS 6
|
|
CYS OXT OXT O 0 1 N Y N 20.565 14.747 40.076 -1.174 0.443 2.275 OXT CYS 7
|
|
CYS H H H 0 1 N N N 22.963 12.902 37.230 1.928 -0.454 0.063 H CYS 8
|
|
CYS H2 HN2 H 0 1 N Y N 23.171 14.537 37.565 1.693 0.682 -1.065 H2 CYS 9
|
|
CYS HA HA H 0 1 N N N 21.614 12.654 39.253 -0.277 1.446 0.042 HA CYS 10
|
|
CYS HB2 1HB H 0 1 N N N 23.739 13.412 40.869 -0.114 -1.526 -0.630 HB2 CYS 11
|
|
CYS HB3 2HB H 0 1 N N N 23.651 11.923 40.031 -1.604 -0.554 -0.575 HB3 CYS 12
|
|
CYS HG HG H 0 1 N N N 26.013 13.162 39.329 -0.904 -0.965 -3.145 HG CYS 13
|
|
CYS HXT HXT H 0 1 N Y N 20.212 15.505 40.527 -1.326 0.158 3.186 HXT CYS 14
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
CYS N CA SING N N 1
|
|
CYS N H SING N N 2
|
|
CYS N H2 SING N N 3
|
|
CYS CA C SING N N 4
|
|
CYS CA CB SING N N 5
|
|
CYS CA HA SING N N 6
|
|
CYS C O DOUB N N 7
|
|
CYS C OXT SING N N 8
|
|
CYS CB SG SING N N 9
|
|
CYS CB HB2 SING N N 10
|
|
CYS CB HB3 SING N N 11
|
|
CYS SG HG SING N N 12
|
|
CYS OXT HXT SING N N 13
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
CYS SMILES ACDLabs 10.04 "O=C(O)C(N)CS"
|
|
CYS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CS)C(O)=O"
|
|
CYS SMILES CACTVS 3.341 "N[CH](CS)C(O)=O"
|
|
CYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)S"
|
|
CYS SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)S"
|
|
CYS InChI InChI 1.03 "InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1"
|
|
CYS InChIKey InChI 1.03 XUJNEKJLAYXESH-REOHCLBHSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
CYS "SYSTEMATIC NAME" ACDLabs 10.04 L-cysteine
|
|
CYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2R)-2-amino-3-sulfanyl-propanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
CYS "Create component" 1999-07-08 RCSB
|
|
CYS "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_GLN
|
|
#
|
|
_chem_comp.id GLN
|
|
_chem_comp.name GLUTAMINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C5 H10 N2 O3"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 146.144
|
|
_chem_comp.one_letter_code Q
|
|
_chem_comp.three_letter_code GLN
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site EBI
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
GLN N N N 0 1 N N N -12.869 34.883 120.983 1.858 -0.148 1.125 N GLN 1
|
|
GLN CA CA C 0 1 N N S -12.048 35.305 119.985 0.517 0.451 1.112 CA GLN 2
|
|
GLN C C C 0 1 N N N -10.724 35.797 120.549 -0.236 0.022 2.344 C GLN 3
|
|
GLN O O O 0 1 N N N -9.691 35.852 119.806 -0.005 -1.049 2.851 O GLN 4
|
|
GLN CB CB C 0 1 N N N -12.660 36.476 119.161 -0.236 -0.013 -0.135 CB GLN 5
|
|
GLN CG CG C 0 1 N N N -13.110 37.658 120.071 0.529 0.421 -1.385 CG GLN 6
|
|
GLN CD CD C 0 1 N N N -13.701 38.830 119.321 -0.213 -0.036 -2.614 CD GLN 7
|
|
GLN OE1 OE1 O 0 1 N N N -14.715 38.686 118.658 -1.252 -0.650 -2.500 OE1 GLN 8
|
|
GLN NE2 NE2 N 0 1 N N N -13.069 39.999 119.445 0.277 0.236 -3.839 NE2 GLN 9
|
|
GLN OXT OXT O 0 1 N Y N -10.665 36.169 121.753 -1.165 0.831 2.878 OXT GLN 10
|
|
GLN H H H 0 1 N N N -13.756 34.553 120.604 1.729 -1.148 1.137 H GLN 11
|
|
GLN H2 HN2 H 0 1 N Y N -13.004 35.604 121.691 2.286 0.078 0.240 H2 GLN 12
|
|
GLN HA HA H 0 1 N N N -11.902 34.421 119.320 0.605 1.537 1.099 HA GLN 13
|
|
GLN HB2 1HB H 0 1 N N N -11.958 36.821 118.366 -0.324 -1.100 -0.122 HB2 GLN 14
|
|
GLN HB3 2HB H 0 1 N N N -13.496 36.121 118.514 -1.231 0.431 -0.144 HB3 GLN 15
|
|
GLN HG2 1HG H 0 1 N N N -13.818 37.299 120.853 0.617 1.508 -1.398 HG2 GLN 16
|
|
GLN HG3 2HG H 0 1 N N N -12.266 37.994 120.717 1.524 -0.023 -1.375 HG3 GLN 17
|
|
GLN HE21 1HE2 H 0 0 N N N -12.221 40.119 119.999 -0.200 -0.058 -4.630 HE21 GLN 18
|
|
GLN HE22 2HE2 H 0 0 N N N -13.467 40.789 118.939 1.109 0.727 -3.930 HE22 GLN 19
|
|
GLN HXT HXT H 0 1 N Y N -9.838 36.476 122.105 -1.649 0.556 3.669 HXT GLN 20
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
GLN N CA SING N N 1
|
|
GLN N H SING N N 2
|
|
GLN N H2 SING N N 3
|
|
GLN CA C SING N N 4
|
|
GLN CA CB SING N N 5
|
|
GLN CA HA SING N N 6
|
|
GLN C O DOUB N N 7
|
|
GLN C OXT SING N N 8
|
|
GLN CB CG SING N N 9
|
|
GLN CB HB2 SING N N 10
|
|
GLN CB HB3 SING N N 11
|
|
GLN CG CD SING N N 12
|
|
GLN CG HG2 SING N N 13
|
|
GLN CG HG3 SING N N 14
|
|
GLN CD OE1 DOUB N N 15
|
|
GLN CD NE2 SING N N 16
|
|
GLN NE2 HE21 SING N N 17
|
|
GLN NE2 HE22 SING N N 18
|
|
GLN OXT HXT SING N N 19
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
GLN SMILES ACDLabs 10.04 "O=C(N)CCC(N)C(=O)O"
|
|
GLN SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCC(N)=O)C(O)=O"
|
|
GLN SMILES CACTVS 3.341 "N[CH](CCC(N)=O)C(O)=O"
|
|
GLN SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)[C@@H](C(=O)O)N"
|
|
GLN SMILES "OpenEye OEToolkits" 1.5.0 "C(CC(=O)N)C(C(=O)O)N"
|
|
GLN InChI InChI 1.03 "InChI=1S/C5H10N2O3/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H2,7,8)(H,9,10)/t3-/m0/s1"
|
|
GLN InChIKey InChI 1.03 ZDXPYRJPNDTMRX-VKHMYHEASA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
GLN "SYSTEMATIC NAME" ACDLabs 10.04 L-glutamine
|
|
GLN "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2,5-diamino-5-oxo-pentanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
GLN "Create component" 1999-07-08 EBI
|
|
GLN "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_GLU
|
|
#
|
|
_chem_comp.id GLU
|
|
_chem_comp.name "GLUTAMIC ACID"
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C5 H9 N O4"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 147.129
|
|
_chem_comp.one_letter_code E
|
|
_chem_comp.three_letter_code GLU
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details Corina
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site EBI
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
GLU N N N 0 1 N N N 88.261 -7.660 -9.990 1.199 1.867 -0.117 N GLU 1
|
|
GLU CA CA C 0 1 N N S 87.744 -7.276 -11.334 1.138 0.515 0.453 CA GLU 2
|
|
GLU C C C 0 1 N N N 88.474 -6.030 -11.811 2.364 -0.260 0.041 C GLU 3
|
|
GLU O O O 0 1 N N N 88.969 -5.292 -10.943 3.010 0.096 -0.916 O GLU 4
|
|
GLU CB CB C 0 1 N N N 86.234 -7.012 -11.267 -0.113 -0.200 -0.062 CB GLU 5
|
|
GLU CG CG C 0 1 N N N 85.437 -8.194 -10.746 -1.360 0.517 0.461 CG GLU 6
|
|
GLU CD CD C 0 1 N N N 83.937 -7.944 -10.707 -2.593 -0.187 -0.046 CD GLU 7
|
|
GLU OE1 OE1 O 0 1 N N N 83.425 -7.140 -11.520 -2.485 -1.161 -0.753 OE1 GLU 8
|
|
GLU OE2 OE2 O 0 1 N N N 83.260 -8.567 -9.862 -3.811 0.269 0.287 OE2 GLU 9
|
|
GLU OXT OXT O 0 1 N Y N 88.543 -5.801 -13.033 2.737 -1.345 0.737 OXT GLU 10
|
|
GLU H H H 0 1 N N N 87.785 -8.479 -9.671 1.237 1.834 -1.125 H GLU 11
|
|
GLU H2 HN2 H 0 1 N Y N 89.241 -7.847 -10.051 0.421 2.427 0.197 H2 GLU 12
|
|
GLU HA HA H 0 1 N N N 87.920 -8.099 -12.043 1.098 0.580 1.540 HA GLU 13
|
|
GLU HB2 HB1 H 0 1 N N N 86.064 -6.160 -10.592 -0.117 -0.187 -1.152 HB2 GLU 14
|
|
GLU HB3 HB2 H 0 1 N N N 85.881 -6.781 -12.283 -0.113 -1.231 0.289 HB3 GLU 15
|
|
GLU HG2 HG1 H 0 1 N N N 85.624 -9.052 -11.408 -1.357 0.504 1.551 HG2 GLU 16
|
|
GLU HG3 HG2 H 0 1 N N N 85.775 -8.411 -9.722 -1.360 1.548 0.109 HG3 GLU 17
|
|
GLU HE2 HE2 H 0 1 N N N 82.345 -8.328 -9.951 -4.571 -0.215 -0.062 HE2 GLU 18
|
|
GLU HXT HXT H 0 1 N Y N 89.022 -4.994 -13.178 3.530 -1.809 0.435 HXT GLU 19
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
GLU N CA SING N N 1
|
|
GLU N H SING N N 2
|
|
GLU N H2 SING N N 3
|
|
GLU CA C SING N N 4
|
|
GLU CA CB SING N N 5
|
|
GLU CA HA SING N N 6
|
|
GLU C O DOUB N N 7
|
|
GLU C OXT SING N N 8
|
|
GLU CB CG SING N N 9
|
|
GLU CB HB2 SING N N 10
|
|
GLU CB HB3 SING N N 11
|
|
GLU CG CD SING N N 12
|
|
GLU CG HG2 SING N N 13
|
|
GLU CG HG3 SING N N 14
|
|
GLU CD OE1 DOUB N N 15
|
|
GLU CD OE2 SING N N 16
|
|
GLU OE2 HE2 SING N N 17
|
|
GLU OXT HXT SING N N 18
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
GLU SMILES ACDLabs 12.01 "O=C(O)C(N)CCC(=O)O"
|
|
GLU SMILES_CANONICAL CACTVS 3.370 "N[C@@H](CCC(O)=O)C(O)=O"
|
|
GLU SMILES CACTVS 3.370 "N[CH](CCC(O)=O)C(O)=O"
|
|
GLU SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)[C@@H](C(=O)O)N"
|
|
GLU SMILES "OpenEye OEToolkits" 1.7.0 "C(CC(=O)O)C(C(=O)O)N"
|
|
GLU InChI InChI 1.03 "InChI=1S/C5H9NO4/c6-3(5(9)10)1-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1"
|
|
GLU InChIKey InChI 1.03 WHUUTDBJXJRKMK-VKHMYHEASA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
GLU "SYSTEMATIC NAME" ACDLabs 12.01 "L-glutamic acid"
|
|
GLU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-azanylpentanedioic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
GLU "Create component" 1999-07-08 EBI
|
|
GLU "Modify leaving atom flag" 2011-01-28 RCSB
|
|
GLU "Other modification" 2011-02-09 RCSB
|
|
GLU "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_GLY
|
|
#
|
|
_chem_comp.id GLY
|
|
_chem_comp.name GLYCINE
|
|
_chem_comp.type "PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C2 H5 N O2"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 75.067
|
|
_chem_comp.one_letter_code G
|
|
_chem_comp.three_letter_code GLY
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details Corina
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site RCSB
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
GLY N N N 0 1 N N N 25.463 35.609 47.047 1.931 0.090 -0.034 N GLY 1
|
|
GLY CA CA C 0 1 N N N 25.329 37.024 46.850 0.761 -0.799 -0.008 CA GLY 2
|
|
GLY C C C 0 1 N N N 26.081 37.335 45.572 -0.498 0.029 -0.005 C GLY 3
|
|
GLY O O O 0 1 N N N 27.024 36.627 45.222 -0.429 1.235 -0.023 O GLY 4
|
|
GLY OXT OXT O 0 1 N Y N 25.702 38.256 44.874 -1.697 -0.574 0.018 OXT GLY 5
|
|
GLY H H H 0 1 N N N 25.494 35.150 46.159 1.910 0.738 0.738 H GLY 6
|
|
GLY H2 HN2 H 0 1 N Y N 26.307 35.421 47.549 2.788 -0.442 -0.037 H2 GLY 7
|
|
GLY HA2 HA1 H 0 1 N N N 24.270 37.305 46.757 0.772 -1.440 -0.889 HA2 GLY 8
|
|
GLY HA3 HA2 H 0 1 N N N 25.731 37.590 47.703 0.793 -1.415 0.891 HA3 GLY 9
|
|
GLY HXT HXT H 0 1 N Y N 26.236 38.300 44.090 -2.477 -0.002 0.019 HXT GLY 10
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
GLY N CA SING N N 1
|
|
GLY N H SING N N 2
|
|
GLY N H2 SING N N 3
|
|
GLY CA C SING N N 4
|
|
GLY CA HA2 SING N N 5
|
|
GLY CA HA3 SING N N 6
|
|
GLY C O DOUB N N 7
|
|
GLY C OXT SING N N 8
|
|
GLY OXT HXT SING N N 9
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
GLY SMILES ACDLabs 10.04 "O=C(O)CN"
|
|
GLY SMILES_CANONICAL CACTVS 3.341 "NCC(O)=O"
|
|
GLY SMILES CACTVS 3.341 "NCC(O)=O"
|
|
GLY SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)N"
|
|
GLY SMILES "OpenEye OEToolkits" 1.5.0 "C(C(=O)O)N"
|
|
GLY InChI InChI 1.03 "InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)"
|
|
GLY InChIKey InChI 1.03 DHMQDGOQFOQNFH-UHFFFAOYSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
GLY "SYSTEMATIC NAME" ACDLabs 10.04 glycine
|
|
GLY "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "2-aminoethanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
GLY "Create component" 1999-07-08 RCSB
|
|
GLY "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_ILE
|
|
#
|
|
_chem_comp.id ILE
|
|
_chem_comp.name ISOLEUCINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C6 H13 N O2"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 131.173
|
|
_chem_comp.one_letter_code I
|
|
_chem_comp.three_letter_code ILE
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site RCSB
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
ILE N N N 0 1 N N N 52.625 76.235 68.049 -1.944 0.335 -0.343 N ILE 1
|
|
ILE CA CA C 0 1 N N S 52.964 77.620 67.705 -0.487 0.519 -0.369 CA ILE 2
|
|
ILE C C C 0 1 N N N 51.910 78.234 66.791 0.066 -0.032 -1.657 C ILE 3
|
|
ILE O O O 0 1 N N N 51.409 77.508 65.911 -0.484 -0.958 -2.203 O ILE 4
|
|
ILE CB CB C 0 1 N N S 54.346 77.727 66.970 0.140 -0.219 0.814 CB ILE 5
|
|
ILE CG1 CG1 C 0 1 N N N 54.852 79.179 66.992 -0.421 0.341 2.122 CG1 ILE 6
|
|
ILE CG2 CG2 C 0 1 N N N 54.218 77.237 65.524 1.658 -0.027 0.788 CG2 ILE 7
|
|
ILE CD1 CD1 C 0 1 N N N 56.126 79.382 66.170 0.206 -0.397 3.305 CD1 ILE 8
|
|
ILE OXT OXT O 0 1 N Y N 51.631 79.444 66.958 1.171 0.504 -2.197 OXT ILE 9
|
|
ILE H H H 0 1 N N N 53.330 75.824 68.660 -2.112 -0.656 -0.410 H ILE 10
|
|
ILE H2 HN2 H 0 1 N Y N 52.475 75.667 67.215 -2.256 0.622 0.572 H2 ILE 11
|
|
ILE HA HA H 0 1 N N N 53.012 78.169 68.673 -0.253 1.582 -0.299 HA ILE 12
|
|
ILE HB HB H 0 1 N N N 55.082 77.082 67.504 -0.092 -1.281 0.744 HB ILE 13
|
|
ILE HG12 1HG1 H 0 0 N N N 54.051 79.883 66.666 -1.502 0.204 2.141 HG12 ILE 14
|
|
ILE HG13 2HG1 H 0 0 N N N 54.993 79.535 68.039 -0.188 1.403 2.192 HG13 ILE 15
|
|
ILE HG21 1HG2 H 0 0 N N N 55.200 77.313 65.001 1.891 1.034 0.857 HG21 ILE 16
|
|
ILE HG22 2HG2 H 0 0 N N N 53.796 76.206 65.469 2.105 -0.554 1.631 HG22 ILE 17
|
|
ILE HG23 3HG2 H 0 0 N N N 53.411 77.773 64.972 2.059 -0.427 -0.143 HG23 ILE 18
|
|
ILE HD11 1HD1 H 0 0 N N N 56.492 80.434 66.185 -0.193 0.001 4.237 HD11 ILE 19
|
|
ILE HD12 2HD1 H 0 0 N N N 56.926 78.677 66.496 -0.026 -1.460 3.235 HD12 ILE 20
|
|
ILE HD13 3HD1 H 0 0 N N N 55.984 79.026 65.122 1.287 -0.261 3.286 HD13 ILE 21
|
|
ILE HXT HXT H 0 1 N Y N 50.974 79.826 66.388 1.527 0.150 -3.024 HXT ILE 22
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
ILE N CA SING N N 1
|
|
ILE N H SING N N 2
|
|
ILE N H2 SING N N 3
|
|
ILE CA C SING N N 4
|
|
ILE CA CB SING N N 5
|
|
ILE CA HA SING N N 6
|
|
ILE C O DOUB N N 7
|
|
ILE C OXT SING N N 8
|
|
ILE CB CG1 SING N N 9
|
|
ILE CB CG2 SING N N 10
|
|
ILE CB HB SING N N 11
|
|
ILE CG1 CD1 SING N N 12
|
|
ILE CG1 HG12 SING N N 13
|
|
ILE CG1 HG13 SING N N 14
|
|
ILE CG2 HG21 SING N N 15
|
|
ILE CG2 HG22 SING N N 16
|
|
ILE CG2 HG23 SING N N 17
|
|
ILE CD1 HD11 SING N N 18
|
|
ILE CD1 HD12 SING N N 19
|
|
ILE CD1 HD13 SING N N 20
|
|
ILE OXT HXT SING N N 21
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
ILE SMILES ACDLabs 10.04 "O=C(O)C(N)C(C)CC"
|
|
ILE SMILES_CANONICAL CACTVS 3.341 "CC[C@H](C)[C@H](N)C(O)=O"
|
|
ILE SMILES CACTVS 3.341 "CC[CH](C)[CH](N)C(O)=O"
|
|
ILE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC[C@H](C)[C@@H](C(=O)O)N"
|
|
ILE SMILES "OpenEye OEToolkits" 1.5.0 "CCC(C)C(C(=O)O)N"
|
|
ILE InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1"
|
|
ILE InChIKey InChI 1.03 AGPKZVBTJJNPAG-WHFBIAKZSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
ILE "SYSTEMATIC NAME" ACDLabs 10.04 L-isoleucine
|
|
ILE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3S)-2-amino-3-methyl-pentanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
ILE "Create component" 1999-07-08 RCSB
|
|
ILE "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_LEU
|
|
#
|
|
_chem_comp.id LEU
|
|
_chem_comp.name LEUCINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C6 H13 N O2"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 131.173
|
|
_chem_comp.one_letter_code L
|
|
_chem_comp.three_letter_code LEU
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site EBI
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
LEU N N N 0 1 N N N 16.293 15.907 52.123 -1.661 0.627 -0.406 N LEU 1
|
|
LEU CA CA C 0 1 N N S 15.121 16.772 51.804 -0.205 0.441 -0.467 CA LEU 2
|
|
LEU C C C 0 1 N N N 13.865 15.975 51.517 0.180 -0.055 -1.836 C LEU 3
|
|
LEU O O O 0 1 N N N 12.808 16.576 51.643 -0.591 -0.731 -2.474 O LEU 4
|
|
LEU CB CB C 0 1 N N N 15.395 17.657 50.575 0.221 -0.583 0.585 CB LEU 5
|
|
LEU CG CG C 0 1 N N N 16.407 18.798 50.632 -0.170 -0.079 1.976 CG LEU 6
|
|
LEU CD1 CD1 C 0 1 N N N 16.398 19.395 52.065 0.256 -1.104 3.029 CD1 LEU 7
|
|
LEU CD2 CD2 C 0 1 N N N 17.792 18.247 50.210 0.526 1.254 2.250 CD2 LEU 8
|
|
LEU OXT OXT O 0 1 N Y N 13.877 14.786 51.211 1.382 0.254 -2.348 OXT LEU 9
|
|
LEU H H H 0 1 N N N 17.138 16.443 52.316 -2.077 -0.272 -0.592 H LEU 10
|
|
LEU H2 HN2 H 0 1 N Y N 16.454 15.223 51.383 -1.884 0.858 0.550 H2 LEU 11
|
|
LEU HA HA H 0 1 N N N 14.962 17.396 52.714 0.291 1.391 -0.271 HA LEU 12
|
|
LEU HB2 1HB H 0 1 N N N 15.673 16.990 49.725 1.301 -0.722 0.540 HB2 LEU 13
|
|
LEU HB3 2HB H 0 1 N N N 14.421 18.076 50.228 -0.275 -1.534 0.390 HB3 LEU 14
|
|
LEU HG HG H 0 1 N N N 16.148 19.623 49.927 -1.250 0.058 2.021 HG LEU 15
|
|
LEU HD11 1HD1 H 0 0 N N N 17.137 20.228 52.106 -0.022 -0.745 4.019 HD11 LEU 16
|
|
LEU HD12 2HD1 H 0 0 N N N 15.379 19.710 52.390 -0.240 -2.055 2.833 HD12 LEU 17
|
|
LEU HD13 3HD1 H 0 0 N N N 16.577 18.624 52.850 1.336 -1.243 2.984 HD13 LEU 18
|
|
LEU HD21 1HD2 H 0 0 N N N 18.531 19.080 50.251 1.606 1.115 2.205 HD21 LEU 19
|
|
LEU HD22 2HD2 H 0 0 N N N 18.105 17.366 50.817 0.222 1.984 1.500 HD22 LEU 20
|
|
LEU HD23 3HD2 H 0 0 N N N 17.768 17.745 49.214 0.247 1.613 3.241 HD23 LEU 21
|
|
LEU HXT HXT H 0 1 N Y N 13.089 14.286 51.031 1.630 -0.064 -3.226 HXT LEU 22
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
LEU N CA SING N N 1
|
|
LEU N H SING N N 2
|
|
LEU N H2 SING N N 3
|
|
LEU CA C SING N N 4
|
|
LEU CA CB SING N N 5
|
|
LEU CA HA SING N N 6
|
|
LEU C O DOUB N N 7
|
|
LEU C OXT SING N N 8
|
|
LEU CB CG SING N N 9
|
|
LEU CB HB2 SING N N 10
|
|
LEU CB HB3 SING N N 11
|
|
LEU CG CD1 SING N N 12
|
|
LEU CG CD2 SING N N 13
|
|
LEU CG HG SING N N 14
|
|
LEU CD1 HD11 SING N N 15
|
|
LEU CD1 HD12 SING N N 16
|
|
LEU CD1 HD13 SING N N 17
|
|
LEU CD2 HD21 SING N N 18
|
|
LEU CD2 HD22 SING N N 19
|
|
LEU CD2 HD23 SING N N 20
|
|
LEU OXT HXT SING N N 21
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
LEU SMILES ACDLabs 10.04 "O=C(O)C(N)CC(C)C"
|
|
LEU SMILES_CANONICAL CACTVS 3.341 "CC(C)C[C@H](N)C(O)=O"
|
|
LEU SMILES CACTVS 3.341 "CC(C)C[CH](N)C(O)=O"
|
|
LEU SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)C[C@@H](C(=O)O)N"
|
|
LEU SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)CC(C(=O)O)N"
|
|
LEU InChI InChI 1.03 "InChI=1S/C6H13NO2/c1-4(2)3-5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1"
|
|
LEU InChIKey InChI 1.03 ROHFNLRQFUQHCH-YFKPBYRVSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
LEU "SYSTEMATIC NAME" ACDLabs 10.04 L-leucine
|
|
LEU "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methyl-pentanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
LEU "Create component" 1999-07-08 EBI
|
|
LEU "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_LYS
|
|
#
|
|
_chem_comp.id LYS
|
|
_chem_comp.name LYSINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C6 H15 N2 O2"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 1
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 147.195
|
|
_chem_comp.one_letter_code K
|
|
_chem_comp.three_letter_code LYS
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site RCSB
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
LYS N N N 0 1 N N N 37.577 40.385 -3.968 1.422 1.796 0.198 N LYS 1
|
|
LYS CA CA C 0 1 N N S 38.631 39.459 -4.356 1.394 0.355 0.484 CA LYS 2
|
|
LYS C C C 0 1 N N N 38.094 38.304 -5.212 2.657 -0.284 -0.032 C LYS 3
|
|
LYS O O O 0 1 N N N 36.873 38.235 -5.490 3.316 0.275 -0.876 O LYS 4
|
|
LYS CB CB C 0 1 N N N 39.374 38.919 -3.139 0.184 -0.278 -0.206 CB LYS 5
|
|
LYS CG CG C 0 1 N N N 38.523 38.111 -2.181 -1.102 0.282 0.407 CG LYS 6
|
|
LYS CD CD C 0 1 N N N 39.164 36.749 -1.903 -2.313 -0.351 -0.283 CD LYS 7
|
|
LYS CE CE C 0 1 N N N 38.106 35.761 -1.382 -3.598 0.208 0.329 CE LYS 8
|
|
LYS NZ NZ N 1 1 N N N 37.176 36.546 -0.539 -4.761 -0.400 -0.332 NZ LYS 9
|
|
LYS OXT OXT O 0 1 N Y N 38.961 37.678 -5.886 3.050 -1.476 0.446 OXT LYS 10
|
|
LYS H H H 0 1 N N N 37.933 41.152 -3.399 1.489 1.891 -0.804 H LYS 11
|
|
LYS H2 HN2 H 0 1 N Y N 36.812 39.900 -3.498 0.521 2.162 0.464 H2 LYS 12
|
|
LYS HA HA H 0 1 N N N 39.352 40.037 -4.979 1.322 0.200 1.560 HA LYS 13
|
|
LYS HB2 1HB H 0 1 N N N 40.262 38.326 -3.460 0.210 -0.047 -1.270 HB2 LYS 14
|
|
LYS HB3 2HB H 0 1 N N N 39.882 39.750 -2.596 0.211 -1.359 -0.068 HB3 LYS 15
|
|
LYS HG2 1HG H 0 1 N N N 38.317 38.670 -1.238 -1.128 0.050 1.471 HG2 LYS 16
|
|
LYS HG3 2HG H 0 1 N N N 37.474 38.007 -2.546 -1.130 1.363 0.269 HG3 LYS 17
|
|
LYS HD2 1HD H 0 1 N N N 39.701 36.351 -2.795 -2.287 -0.120 -1.348 HD2 LYS 18
|
|
LYS HD3 2HD H 0 1 N N N 40.034 36.831 -1.210 -2.285 -1.432 -0.145 HD3 LYS 19
|
|
LYS HE2 1HE H 0 1 N N N 37.593 35.194 -2.194 -3.625 -0.023 1.394 HE2 LYS 20
|
|
LYS HE3 2HE H 0 1 N N N 38.544 34.882 -0.854 -3.626 1.289 0.192 HE3 LYS 21
|
|
LYS HZ1 1HZ H 0 1 N N N 36.474 35.891 -0.193 -4.736 -0.185 -1.318 HZ1 LYS 22
|
|
LYS HZ2 2HZ H 0 1 N N N 37.644 37.064 0.203 -4.735 -1.400 -0.205 HZ2 LYS 23
|
|
LYS HZ3 3HZ H 0 1 N N N 36.774 37.350 -1.021 -5.609 -0.031 0.071 HZ3 LYS 24
|
|
LYS HXT HXT H 0 1 N Y N 38.628 36.963 -6.415 3.861 -1.886 0.115 HXT LYS 25
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
LYS N CA SING N N 1
|
|
LYS N H SING N N 2
|
|
LYS N H2 SING N N 3
|
|
LYS CA C SING N N 4
|
|
LYS CA CB SING N N 5
|
|
LYS CA HA SING N N 6
|
|
LYS C O DOUB N N 7
|
|
LYS C OXT SING N N 8
|
|
LYS CB CG SING N N 9
|
|
LYS CB HB2 SING N N 10
|
|
LYS CB HB3 SING N N 11
|
|
LYS CG CD SING N N 12
|
|
LYS CG HG2 SING N N 13
|
|
LYS CG HG3 SING N N 14
|
|
LYS CD CE SING N N 15
|
|
LYS CD HD2 SING N N 16
|
|
LYS CD HD3 SING N N 17
|
|
LYS CE NZ SING N N 18
|
|
LYS CE HE2 SING N N 19
|
|
LYS CE HE3 SING N N 20
|
|
LYS NZ HZ1 SING N N 21
|
|
LYS NZ HZ2 SING N N 22
|
|
LYS NZ HZ3 SING N N 23
|
|
LYS OXT HXT SING N N 24
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
LYS SMILES ACDLabs 10.04 "O=C(O)C(N)CCCC[NH3+]"
|
|
LYS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CCCC[NH3+])C(O)=O"
|
|
LYS SMILES CACTVS 3.341 "N[CH](CCCC[NH3+])C(O)=O"
|
|
LYS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C(CC[NH3+])C[C@@H](C(=O)O)N"
|
|
LYS SMILES "OpenEye OEToolkits" 1.5.0 "C(CC[NH3+])CC(C(=O)O)N"
|
|
LYS InChI InChI 1.03 "InChI=1S/C6H14N2O2/c7-4-2-1-3-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/p+1/t5-/m0/s1"
|
|
LYS InChIKey InChI 1.03 KDXKERNSBIXSRK-YFKPBYRVSA-O
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
LYS "SYSTEMATIC NAME" ACDLabs 10.04 6-ammonio-L-norleucine
|
|
LYS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(5S)-5-amino-6-hydroxy-6-oxo-hexyl]azanium"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
LYS "Create component" 1999-07-08 RCSB
|
|
LYS "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_MET
|
|
#
|
|
_chem_comp.id MET
|
|
_chem_comp.name METHIONINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C5 H11 N O2 S"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 149.211
|
|
_chem_comp.one_letter_code M
|
|
_chem_comp.three_letter_code MET
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site EBI
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
MET N N N 0 1 N N N 16.161 15.756 51.903 -1.816 0.142 -1.166 N MET 1
|
|
MET CA CA C 0 1 N N S 15.084 16.739 51.596 -0.392 0.499 -1.214 CA MET 2
|
|
MET C C C 0 1 N N N 13.846 15.930 51.367 0.206 0.002 -2.504 C MET 3
|
|
MET O O O 0 1 N N N 12.795 16.510 51.424 -0.236 -0.989 -3.033 O MET 4
|
|
MET CB CB C 0 1 N N N 15.401 17.530 50.317 0.334 -0.145 -0.032 CB MET 5
|
|
MET CG CG C 0 1 N N N 16.183 18.846 50.502 -0.273 0.359 1.277 CG MET 6
|
|
MET SD SD S 0 1 N N N 17.852 18.653 51.063 0.589 -0.405 2.678 SD MET 7
|
|
MET CE CE C 0 1 N N N 18.614 17.814 49.556 -0.314 0.353 4.056 CE MET 8
|
|
MET OXT OXT O 0 1 N Y N 13.865 14.721 51.154 1.232 0.661 -3.066 OXT MET 9
|
|
MET H H H 0 1 N N N 17.004 16.307 52.059 -1.865 -0.864 -1.220 H MET 10
|
|
MET H2 HN2 H 0 1 N Y N 16.270 15.035 51.189 -2.149 0.399 -0.248 H2 MET 11
|
|
MET HA HA H 0 1 N N N 14.975 17.472 52.429 -0.287 1.582 -1.158 HA MET 12
|
|
MET HB2 1HB H 0 1 N N N 15.935 16.873 49.591 1.391 0.119 -0.068 HB2 MET 13
|
|
MET HB3 2HB H 0 1 N N N 14.459 17.728 49.754 0.229 -1.229 -0.088 HB3 MET 14
|
|
MET HG2 1HG H 0 1 N N N 16.160 19.442 49.560 -1.330 0.094 1.313 HG2 MET 15
|
|
MET HG3 2HG H 0 1 N N N 15.625 19.532 51.181 -0.168 1.442 1.333 HG3 MET 16
|
|
MET HE1 1HE H 0 1 N N N 19.664 17.692 49.909 0.090 -0.010 5.000 HE1 MET 17
|
|
MET HE2 2HE H 0 1 N N N 18.107 16.882 49.211 -0.207 1.436 4.008 HE2 MET 18
|
|
MET HE3 3HE H 0 1 N N N 18.487 18.349 48.586 -1.369 0.088 3.988 HE3 MET 19
|
|
MET HXT HXT H 0 1 N Y N 13.079 14.207 51.008 1.616 0.342 -3.894 HXT MET 20
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
MET N CA SING N N 1
|
|
MET N H SING N N 2
|
|
MET N H2 SING N N 3
|
|
MET CA C SING N N 4
|
|
MET CA CB SING N N 5
|
|
MET CA HA SING N N 6
|
|
MET C O DOUB N N 7
|
|
MET C OXT SING N N 8
|
|
MET CB CG SING N N 9
|
|
MET CB HB2 SING N N 10
|
|
MET CB HB3 SING N N 11
|
|
MET CG SD SING N N 12
|
|
MET CG HG2 SING N N 13
|
|
MET CG HG3 SING N N 14
|
|
MET SD CE SING N N 15
|
|
MET CE HE1 SING N N 16
|
|
MET CE HE2 SING N N 17
|
|
MET CE HE3 SING N N 18
|
|
MET OXT HXT SING N N 19
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
MET SMILES ACDLabs 10.04 "O=C(O)C(N)CCSC"
|
|
MET SMILES_CANONICAL CACTVS 3.341 "CSCC[C@H](N)C(O)=O"
|
|
MET SMILES CACTVS 3.341 "CSCC[CH](N)C(O)=O"
|
|
MET SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CSCC[C@@H](C(=O)O)N"
|
|
MET SMILES "OpenEye OEToolkits" 1.5.0 "CSCCC(C(=O)O)N"
|
|
MET InChI InChI 1.03 "InChI=1S/C5H11NO2S/c1-9-3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-/m0/s1"
|
|
MET InChIKey InChI 1.03 FFEARJCKVFRZRR-BYPYZUCNSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
MET "SYSTEMATIC NAME" ACDLabs 10.04 L-methionine
|
|
MET "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-4-methylsulfanyl-butanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
MET "Create component" 1999-07-08 EBI
|
|
MET "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_PHE
|
|
#
|
|
_chem_comp.id PHE
|
|
_chem_comp.name PHENYLALANINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C9 H11 N O2"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 165.189
|
|
_chem_comp.one_letter_code F
|
|
_chem_comp.three_letter_code PHE
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site EBI
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
PHE N N N 0 1 N N N 3.260 22.302 6.000 1.317 0.962 1.014 N PHE 1
|
|
PHE CA CA C 0 1 N N S 4.252 21.272 5.710 -0.020 0.426 1.300 CA PHE 2
|
|
PHE C C C 0 1 N N N 5.559 21.899 5.229 -0.109 0.047 2.756 C PHE 3
|
|
PHE O O O 0 1 N N N 5.836 21.838 4.012 0.879 -0.317 3.346 O PHE 4
|
|
PHE CB CB C 0 1 N N N 3.708 20.298 4.656 -0.270 -0.809 0.434 CB PHE 5
|
|
PHE CG CG C 0 1 Y N N 4.596 19.106 4.406 -0.181 -0.430 -1.020 CG PHE 6
|
|
PHE CD1 CD1 C 0 1 Y N N 5.077 18.339 5.467 1.031 -0.498 -1.680 CD1 PHE 7
|
|
PHE CD2 CD2 C 0 1 Y N N 4.927 18.732 3.109 -1.314 -0.018 -1.698 CD2 PHE 8
|
|
PHE CE1 CE1 C 0 1 Y N N 5.874 17.219 5.237 1.112 -0.150 -3.015 CE1 PHE 9
|
|
PHE CE2 CE2 C 0 1 Y N N 5.718 17.618 2.867 -1.231 0.333 -3.032 CE2 PHE 10
|
|
PHE CZ CZ C 0 1 Y N N 6.193 16.860 3.932 -0.018 0.265 -3.691 CZ PHE 11
|
|
PHE OXT OXT O 0 1 N Y N 6.283 22.460 6.079 -1.286 0.113 3.396 OXT PHE 12
|
|
PHE H H H 0 1 N N N 2.387 21.883 6.321 1.975 0.230 1.235 H PHE 13
|
|
PHE H2 HN2 H 0 1 N Y N 3.111 22.918 5.201 1.365 1.104 0.017 H2 PHE 14
|
|
PHE HA HA H 0 1 N N N 4.460 20.708 6.649 -0.770 1.184 1.076 HA PHE 15
|
|
PHE HB2 1HB H 0 1 N N N 2.676 19.968 4.922 0.480 -1.568 0.659 HB2 PHE 16
|
|
PHE HB3 2HB H 0 1 N N N 3.493 20.833 3.701 -1.262 -1.207 0.646 HB3 PHE 17
|
|
PHE HD1 HD1 H 0 1 N N N 4.823 18.622 6.502 1.915 -0.824 -1.152 HD1 PHE 18
|
|
PHE HD2 HD2 H 0 1 N N N 4.556 19.328 2.258 -2.262 0.034 -1.183 HD2 PHE 19
|
|
PHE HE1 HE1 H 0 1 N N N 6.250 16.619 6.083 2.060 -0.203 -3.530 HE1 PHE 20
|
|
PHE HE2 HE2 H 0 1 N N N 5.968 17.335 1.830 -2.116 0.659 -3.560 HE2 PHE 21
|
|
PHE HZ HZ H 0 1 N N N 6.822 15.974 3.741 0.045 0.538 -4.734 HZ PHE 22
|
|
PHE HXT HXT H 0 1 N Y N 7.096 22.850 5.779 -1.343 -0.130 4.330 HXT PHE 23
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
PHE N CA SING N N 1
|
|
PHE N H SING N N 2
|
|
PHE N H2 SING N N 3
|
|
PHE CA C SING N N 4
|
|
PHE CA CB SING N N 5
|
|
PHE CA HA SING N N 6
|
|
PHE C O DOUB N N 7
|
|
PHE C OXT SING N N 8
|
|
PHE CB CG SING N N 9
|
|
PHE CB HB2 SING N N 10
|
|
PHE CB HB3 SING N N 11
|
|
PHE CG CD1 DOUB Y N 12
|
|
PHE CG CD2 SING Y N 13
|
|
PHE CD1 CE1 SING Y N 14
|
|
PHE CD1 HD1 SING N N 15
|
|
PHE CD2 CE2 DOUB Y N 16
|
|
PHE CD2 HD2 SING N N 17
|
|
PHE CE1 CZ DOUB Y N 18
|
|
PHE CE1 HE1 SING N N 19
|
|
PHE CE2 CZ SING Y N 20
|
|
PHE CE2 HE2 SING N N 21
|
|
PHE CZ HZ SING N N 22
|
|
PHE OXT HXT SING N N 23
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
PHE SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1ccccc1"
|
|
PHE SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccccc1)C(O)=O"
|
|
PHE SMILES CACTVS 3.341 "N[CH](Cc1ccccc1)C(O)=O"
|
|
PHE SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)C[C@@H](C(=O)O)N"
|
|
PHE SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc(cc1)CC(C(=O)O)N"
|
|
PHE InChI InChI 1.03 "InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)/t8-/m0/s1"
|
|
PHE InChIKey InChI 1.03 COLNVLDHVKWLRT-QMMMGPOBSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
PHE "SYSTEMATIC NAME" ACDLabs 10.04 L-phenylalanine
|
|
PHE "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-phenyl-propanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
PHE "Create component" 1999-07-08 EBI
|
|
PHE "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_PRO
|
|
#
|
|
_chem_comp.id PRO
|
|
_chem_comp.name PROLINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C5 H9 N O2"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 115.130
|
|
_chem_comp.one_letter_code P
|
|
_chem_comp.three_letter_code PRO
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site RCSB
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
PRO N N N 0 1 N N N 39.165 37.768 82.966 -0.816 1.108 0.254 N PRO 1
|
|
PRO CA CA C 0 1 N N S 38.579 38.700 82.008 0.001 -0.107 0.509 CA PRO 2
|
|
PRO C C C 0 1 N N N 37.217 39.126 82.515 1.408 0.091 0.005 C PRO 3
|
|
PRO O O O 0 1 N N N 36.256 38.332 82.370 1.650 0.980 -0.777 O PRO 4
|
|
PRO CB CB C 0 1 N N N 38.491 37.874 80.720 -0.703 -1.227 -0.286 CB PRO 5
|
|
PRO CG CG C 0 1 N N N 38.311 36.445 81.200 -2.163 -0.753 -0.439 CG PRO 6
|
|
PRO CD CD C 0 1 N N N 38.958 36.358 82.579 -2.218 0.614 0.276 CD PRO 7
|
|
PRO OXT OXT O 0 1 N Y N 37.131 40.263 83.047 2.391 -0.721 0.424 OXT PRO 8
|
|
PRO H HT1 H 0 1 N Y N 40.152 37.928 82.959 -0.707 1.708 1.057 H PRO 9
|
|
PRO HA HA H 0 1 N N N 39.160 39.638 81.850 0.009 -0.343 1.573 HA PRO 10
|
|
PRO HB2 1HB H 0 1 N N N 37.703 38.219 80.010 -0.240 -1.345 -1.266 HB2 PRO 11
|
|
PRO HB3 2HB H 0 1 N N N 39.352 38.017 80.027 -0.666 -2.165 0.267 HB3 PRO 12
|
|
PRO HG2 1HG H 0 1 N N N 37.247 36.109 81.191 -2.416 -0.638 -1.493 HG2 PRO 13
|
|
PRO HG3 2HG H 0 1 N N N 38.703 35.687 80.482 -2.843 -1.458 0.040 HG3 PRO 14
|
|
PRO HD2 1HD H 0 1 N N N 38.378 35.759 83.320 -2.872 1.300 -0.263 HD2 PRO 15
|
|
PRO HD3 2HD H 0 1 N N N 39.880 35.732 82.614 -2.559 0.492 1.304 HD3 PRO 16
|
|
PRO HXT HXT H 0 1 N Y N 36.276 40.530 83.365 3.293 -0.594 0.101 HXT PRO 17
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
PRO N CA SING N N 1
|
|
PRO N CD SING N N 2
|
|
PRO N H SING N N 3
|
|
PRO CA C SING N N 4
|
|
PRO CA CB SING N N 5
|
|
PRO CA HA SING N N 6
|
|
PRO C O DOUB N N 7
|
|
PRO C OXT SING N N 8
|
|
PRO CB CG SING N N 9
|
|
PRO CB HB2 SING N N 10
|
|
PRO CB HB3 SING N N 11
|
|
PRO CG CD SING N N 12
|
|
PRO CG HG2 SING N N 13
|
|
PRO CG HG3 SING N N 14
|
|
PRO CD HD2 SING N N 15
|
|
PRO CD HD3 SING N N 16
|
|
PRO OXT HXT SING N N 17
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
PRO SMILES ACDLabs 10.04 "O=C(O)C1NCCC1"
|
|
PRO SMILES_CANONICAL CACTVS 3.341 "OC(=O)[C@@H]1CCCN1"
|
|
PRO SMILES CACTVS 3.341 "OC(=O)[CH]1CCCN1"
|
|
PRO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C1C[C@H](NC1)C(=O)O"
|
|
PRO SMILES "OpenEye OEToolkits" 1.5.0 "C1CC(NC1)C(=O)O"
|
|
PRO InChI InChI 1.03 "InChI=1S/C5H9NO2/c7-5(8)4-2-1-3-6-4/h4,6H,1-3H2,(H,7,8)/t4-/m0/s1"
|
|
PRO InChIKey InChI 1.03 ONIBWKKTOPOVIA-BYPYZUCNSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
PRO "SYSTEMATIC NAME" ACDLabs 10.04 L-proline
|
|
PRO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-pyrrolidine-2-carboxylic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
PRO "Create component" 1999-07-08 RCSB
|
|
PRO "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_SER
|
|
#
|
|
_chem_comp.id SER
|
|
_chem_comp.name SERINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C3 H7 N O3"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces SEG
|
|
_chem_comp.formula_weight 105.093
|
|
_chem_comp.one_letter_code S
|
|
_chem_comp.three_letter_code SER
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site RCSB
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
SER N N N 0 1 N N N 88.198 -7.658 -9.979 1.525 0.493 -0.608 N SER 1
|
|
SER CA CA C 0 1 N N S 87.782 -7.276 -11.358 0.100 0.469 -0.252 CA SER 2
|
|
SER C C C 0 1 N N N 88.571 -6.062 -11.818 -0.053 0.004 1.173 C SER 3
|
|
SER O O O 0 1 N N N 89.008 -5.296 -10.944 0.751 -0.760 1.649 O SER 4
|
|
SER CB CB C 0 1 N N N 86.286 -6.966 -11.391 -0.642 -0.489 -1.184 CB SER 5
|
|
SER OG OG O 0 1 N N N 85.543 -8.096 -10.989 -0.496 -0.049 -2.535 OG SER 6
|
|
SER OXT OXT O 0 1 N Y N 88.737 -5.884 -13.035 -1.084 0.440 1.913 OXT SER 7
|
|
SER H H H 0 1 N N N 87.668 -8.473 -9.670 1.867 -0.449 -0.499 H SER 8
|
|
SER H2 HN2 H 0 1 N Y N 88.118 -6.879 -9.325 1.574 0.707 -1.593 H2 SER 9
|
|
SER HA HA H 0 1 N N N 87.988 -8.129 -12.045 -0.316 1.471 -0.354 HA SER 10
|
|
SER HB2 1HB H 0 1 N N N 86.034 -6.065 -10.783 -0.225 -1.491 -1.081 HB2 SER 11
|
|
SER HB3 2HB H 0 1 N N N 85.961 -6.588 -12.388 -1.699 -0.507 -0.920 HB3 SER 12
|
|
SER HG HG H 0 1 N N N 84.613 -7.903 -11.009 -0.978 -0.679 -3.088 HG SER 13
|
|
SER HXT HXT H 0 1 N Y N 89.230 -5.124 -13.322 -1.183 0.142 2.828 HXT SER 14
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
SER N CA SING N N 1
|
|
SER N H SING N N 2
|
|
SER N H2 SING N N 3
|
|
SER CA C SING N N 4
|
|
SER CA CB SING N N 5
|
|
SER CA HA SING N N 6
|
|
SER C O DOUB N N 7
|
|
SER C OXT SING N N 8
|
|
SER CB OG SING N N 9
|
|
SER CB HB2 SING N N 10
|
|
SER CB HB3 SING N N 11
|
|
SER OG HG SING N N 12
|
|
SER OXT HXT SING N N 13
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
SER SMILES ACDLabs 10.04 "O=C(O)C(N)CO"
|
|
SER SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CO)C(O)=O"
|
|
SER SMILES CACTVS 3.341 "N[CH](CO)C(O)=O"
|
|
SER SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)O"
|
|
SER SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)O"
|
|
SER InChI InChI 1.03 "InChI=1S/C3H7NO3/c4-2(1-5)3(6)7/h2,5H,1,4H2,(H,6,7)/t2-/m0/s1"
|
|
SER InChIKey InChI 1.03 MTCFGRXMJLQNBG-REOHCLBHSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
SER "SYSTEMATIC NAME" ACDLabs 10.04 L-serine
|
|
SER "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-hydroxy-propanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
SER "Create component" 1999-07-08 RCSB
|
|
SER "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_THR
|
|
#
|
|
_chem_comp.id THR
|
|
_chem_comp.name THREONINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C4 H9 N O3"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 119.119
|
|
_chem_comp.one_letter_code T
|
|
_chem_comp.three_letter_code THR
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site EBI
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
THR N N N 0 1 N N N 36.241 32.034 31.861 1.543 -0.702 0.430 N THR 1
|
|
THR CA CA C 0 1 N N S 35.010 31.223 31.876 0.122 -0.706 0.056 CA THR 2
|
|
THR C C C 0 1 N N N 35.213 30.209 30.769 -0.038 -0.090 -1.309 C THR 3
|
|
THR O O O 0 1 N N N 35.564 30.621 29.635 0.732 0.761 -1.683 O THR 4
|
|
THR CB CB C 0 1 N N R 33.755 32.073 31.570 -0.675 0.104 1.079 CB THR 5
|
|
THR OG1 OG1 O 0 1 N N N 33.730 33.235 32.412 -0.193 1.448 1.103 OG1 THR 6
|
|
THR CG2 CG2 C 0 1 N N N 32.482 31.262 31.863 -0.511 -0.521 2.466 CG2 THR 7
|
|
THR OXT OXT O 0 1 N Y N 35.042 29.014 31.057 -1.039 -0.488 -2.110 OXT THR 8
|
|
THR H H H 0 1 N N N 36.104 32.716 32.606 1.839 0.261 0.434 H THR 9
|
|
THR H2 HN2 H 0 1 N Y N 36.457 32.445 30.953 1.593 -1.025 1.385 H2 THR 10
|
|
THR HA HA H 0 1 N N N 34.842 30.763 32.878 -0.245 -1.732 0.038 HA THR 11
|
|
THR HB HB H 0 1 N N N 33.792 32.367 30.495 -1.729 0.101 0.802 HB THR 12
|
|
THR HG1 HG1 H 0 1 N N N 32.959 33.757 32.224 0.740 1.406 1.352 HG1 THR 13
|
|
THR HG21 1HG2 H 0 0 N N N 31.577 31.874 31.642 -1.080 0.056 3.194 HG21 THR 14
|
|
THR HG22 2HG2 H 0 0 N N N 32.471 30.290 31.315 -0.879 -1.547 2.448 HG22 THR 15
|
|
THR HG23 3HG2 H 0 0 N N N 32.471 30.863 32.904 0.542 -0.518 2.743 HG23 THR 16
|
|
THR HXT HXT H 0 1 N Y N 35.169 28.378 30.362 -1.143 -0.092 -2.986 HXT THR 17
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
THR N CA SING N N 1
|
|
THR N H SING N N 2
|
|
THR N H2 SING N N 3
|
|
THR CA C SING N N 4
|
|
THR CA CB SING N N 5
|
|
THR CA HA SING N N 6
|
|
THR C O DOUB N N 7
|
|
THR C OXT SING N N 8
|
|
THR CB OG1 SING N N 9
|
|
THR CB CG2 SING N N 10
|
|
THR CB HB SING N N 11
|
|
THR OG1 HG1 SING N N 12
|
|
THR CG2 HG21 SING N N 13
|
|
THR CG2 HG22 SING N N 14
|
|
THR CG2 HG23 SING N N 15
|
|
THR OXT HXT SING N N 16
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
THR SMILES ACDLabs 10.04 "O=C(O)C(N)C(O)C"
|
|
THR SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O)[C@H](N)C(O)=O"
|
|
THR SMILES CACTVS 3.341 "C[CH](O)[CH](N)C(O)=O"
|
|
THR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)O)N)O"
|
|
THR SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N)O"
|
|
THR InChI InChI 1.03 "InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3+/m1/s1"
|
|
THR InChIKey InChI 1.03 AYFVYJQAPQTCCC-GBXIJSLDSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
THR "SYSTEMATIC NAME" ACDLabs 10.04 L-threonine
|
|
THR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-amino-3-hydroxy-butanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
THR "Create component" 1999-07-08 EBI
|
|
THR "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_TRP
|
|
#
|
|
_chem_comp.id TRP
|
|
_chem_comp.name TRYPTOPHAN
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C11 H12 N2 O2"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces LTR
|
|
_chem_comp.formula_weight 204.225
|
|
_chem_comp.one_letter_code W
|
|
_chem_comp.three_letter_code TRP
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site EBI
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
TRP N N N 0 1 N N N 74.708 60.512 32.843 1.278 1.121 2.059 N TRP 1
|
|
TRP CA CA C 0 1 N N S 74.400 61.735 32.114 -0.008 0.417 1.970 CA TRP 2
|
|
TRP C C C 0 1 N N N 73.588 61.411 30.840 -0.490 0.076 3.357 C TRP 3
|
|
TRP O O O 0 1 N N N 72.939 62.292 30.277 0.308 -0.130 4.240 O TRP 4
|
|
TRP CB CB C 0 1 N N N 75.684 62.473 31.706 0.168 -0.868 1.161 CB TRP 5
|
|
TRP CG CG C 0 1 Y N N 76.675 62.727 32.832 0.650 -0.526 -0.225 CG TRP 6
|
|
TRP CD1 CD1 C 0 1 Y N N 77.753 61.964 33.157 1.928 -0.418 -0.622 CD1 TRP 7
|
|
TRP CD2 CD2 C 0 1 Y N N 76.646 63.805 33.777 -0.186 -0.256 -1.396 CD2 TRP 8
|
|
TRP NE1 NE1 N 0 1 Y N N 78.403 62.494 34.247 1.978 -0.095 -1.951 NE1 TRP 9
|
|
TRP CE2 CE2 C 0 1 Y N N 77.741 63.625 34.650 0.701 0.014 -2.454 CE2 TRP 10
|
|
TRP CE3 CE3 C 0 1 Y N N 75.796 64.902 33.974 -1.564 -0.210 -1.615 CE3 TRP 11
|
|
TRP CZ2 CZ2 C 0 1 Y N N 78.014 64.499 35.709 0.190 0.314 -3.712 CZ2 TRP 12
|
|
TRP CZ3 CZ3 C 0 1 Y N N 76.065 65.776 35.031 -2.044 0.086 -2.859 CZ3 TRP 13
|
|
TRP CH2 CH2 C 0 1 Y N N 77.168 65.565 35.884 -1.173 0.348 -3.907 CH2 TRP 14
|
|
TRP OXT OXT O 0 1 N Y N 73.495 60.470 30.438 -1.806 0.001 3.610 OXT TRP 15
|
|
TRP H H H 0 1 N N N 75.244 60.725 33.684 1.921 0.493 2.518 H TRP 16
|
|
TRP H2 HN2 H 0 1 N Y N 75.182 59.827 32.253 1.611 1.237 1.113 H2 TRP 17
|
|
TRP HA HA H 0 1 N N N 73.801 62.387 32.790 -0.740 1.058 1.479 HA TRP 18
|
|
TRP HB2 1HB H 0 1 N N N 76.185 61.933 30.869 0.900 -1.509 1.652 HB2 TRP 19
|
|
TRP HB3 2HB H 0 1 N N N 75.429 63.431 31.197 -0.786 -1.390 1.095 HB3 TRP 20
|
|
TRP HD1 HD1 H 0 1 N N N 78.055 61.051 32.616 2.789 -0.564 0.012 HD1 TRP 21
|
|
TRP HE1 HE1 H 0 1 N N N 79.240 62.110 34.685 2.791 0.036 -2.462 HE1 TRP 22
|
|
TRP HE3 HE3 H 0 1 N N N 74.932 65.074 33.310 -2.248 -0.413 -0.804 HE3 TRP 23
|
|
TRP HZ2 HZ2 H 0 1 N N N 78.871 64.351 36.386 0.860 0.521 -4.534 HZ2 TRP 24
|
|
TRP HZ3 HZ3 H 0 1 N N N 75.400 66.641 35.193 -3.110 0.116 -3.029 HZ3 TRP 25
|
|
TRP HH2 HH2 H 0 1 N N N 77.376 66.257 36.716 -1.567 0.582 -4.885 HH2 TRP 26
|
|
TRP HXT HXT H 0 1 N Y N 72.995 60.270 29.654 -2.115 -0.217 4.500 HXT TRP 27
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
TRP N CA SING N N 1
|
|
TRP N H SING N N 2
|
|
TRP N H2 SING N N 3
|
|
TRP CA C SING N N 4
|
|
TRP CA CB SING N N 5
|
|
TRP CA HA SING N N 6
|
|
TRP C O DOUB N N 7
|
|
TRP C OXT SING N N 8
|
|
TRP CB CG SING N N 9
|
|
TRP CB HB2 SING N N 10
|
|
TRP CB HB3 SING N N 11
|
|
TRP CG CD1 DOUB Y N 12
|
|
TRP CG CD2 SING Y N 13
|
|
TRP CD1 NE1 SING Y N 14
|
|
TRP CD1 HD1 SING N N 15
|
|
TRP CD2 CE2 DOUB Y N 16
|
|
TRP CD2 CE3 SING Y N 17
|
|
TRP NE1 CE2 SING Y N 18
|
|
TRP NE1 HE1 SING N N 19
|
|
TRP CE2 CZ2 SING Y N 20
|
|
TRP CE3 CZ3 DOUB Y N 21
|
|
TRP CE3 HE3 SING N N 22
|
|
TRP CZ2 CH2 DOUB Y N 23
|
|
TRP CZ2 HZ2 SING N N 24
|
|
TRP CZ3 CH2 SING Y N 25
|
|
TRP CZ3 HZ3 SING N N 26
|
|
TRP CH2 HH2 SING N N 27
|
|
TRP OXT HXT SING N N 28
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
TRP SMILES ACDLabs 10.04 "O=C(O)C(N)Cc2c1ccccc1nc2"
|
|
TRP SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O"
|
|
TRP SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c2ccccc12)C(O)=O"
|
|
TRP SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)N"
|
|
TRP SMILES "OpenEye OEToolkits" 1.5.0 "c1ccc2c(c1)c(c[nH]2)CC(C(=O)O)N"
|
|
TRP InChI InChI 1.03 "InChI=1S/C11H12N2O2/c12-9(11(14)15)5-7-6-13-10-4-2-1-3-8(7)10/h1-4,6,9,13H,5,12H2,(H,14,15)/t9-/m0/s1"
|
|
TRP InChIKey InChI 1.03 QIVBCDIJIAJPQS-VIFPVBQESA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
TRP "SYSTEMATIC NAME" ACDLabs 10.04 L-tryptophan
|
|
TRP "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1H-indol-3-yl)propanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
TRP "Create component" 1999-07-08 EBI
|
|
TRP "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_TYR
|
|
#
|
|
_chem_comp.id TYR
|
|
_chem_comp.name TYROSINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C9 H11 N O3"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 181.189
|
|
_chem_comp.one_letter_code Y
|
|
_chem_comp.three_letter_code TYR
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site EBI
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
TYR N N N 0 1 N N N 5.005 5.256 15.563 1.320 0.952 1.428 N TYR 1
|
|
TYR CA CA C 0 1 N N S 5.326 6.328 16.507 -0.018 0.429 1.734 CA TYR 2
|
|
TYR C C C 0 1 N N N 4.742 7.680 16.116 -0.103 0.094 3.201 C TYR 3
|
|
TYR O O O 0 1 N N N 4.185 8.411 16.947 0.886 -0.254 3.799 O TYR 4
|
|
TYR CB CB C 0 1 N N N 6.836 6.389 16.756 -0.274 -0.831 0.907 CB TYR 5
|
|
TYR CG CG C 0 1 Y N N 7.377 5.438 17.795 -0.189 -0.496 -0.559 CG TYR 6
|
|
TYR CD1 CD1 C 0 1 Y N N 6.826 5.370 19.075 1.022 -0.589 -1.219 CD1 TYR 7
|
|
TYR CD2 CD2 C 0 1 Y N N 8.493 4.624 17.565 -1.324 -0.102 -1.244 CD2 TYR 8
|
|
TYR CE1 CE1 C 0 1 Y N N 7.308 4.536 20.061 1.103 -0.282 -2.563 CE1 TYR 9
|
|
TYR CE2 CE2 C 0 1 Y N N 9.029 3.816 18.552 -1.247 0.210 -2.587 CE2 TYR 10
|
|
TYR CZ CZ C 0 1 Y N N 8.439 3.756 19.805 -0.032 0.118 -3.252 CZ TYR 11
|
|
TYR OH OH O 0 1 N N N 8.954 2.936 20.781 0.044 0.420 -4.574 OH TYR 12
|
|
TYR OXT OXT O 0 1 N Y N 4.840 8.051 14.829 -1.279 0.184 3.842 OXT TYR 13
|
|
TYR H H H 0 1 N N N 5.621 4.925 15.064 1.977 0.225 1.669 H TYR 14
|
|
TYR H2 HN2 H 0 1 N Y N 5.288 5.511 14.617 1.365 1.063 0.426 H2 TYR 15
|
|
TYR HA HA H 0 1 N N N 4.913 6.081 17.361 -0.767 1.183 1.489 HA TYR 16
|
|
TYR HB2 1HB H 0 1 N N N 7.289 6.213 15.916 0.473 -1.585 1.152 HB2 TYR 17
|
|
TYR HB3 2HB H 0 1 N N N 7.063 7.294 17.023 -1.268 -1.219 1.134 HB3 TYR 18
|
|
TYR HD1 HD1 H 0 1 N N N 6.097 5.913 19.272 1.905 -0.902 -0.683 HD1 TYR 19
|
|
TYR HD2 HD2 H 0 1 N N N 8.887 4.627 16.723 -2.269 -0.031 -0.727 HD2 TYR 20
|
|
TYR HE1 HE1 H 0 1 N N N 6.886 4.493 20.888 2.049 -0.354 -3.078 HE1 TYR 21
|
|
TYR HE2 HE2 H 0 1 N N N 9.788 3.310 18.373 -2.132 0.523 -3.121 HE2 TYR 22
|
|
TYR HH HH H 0 1 N N N 8.500 3.001 21.460 -0.123 -0.399 -5.059 HH TYR 23
|
|
TYR HXT HXT H 0 1 N Y N 4.475 8.893 14.585 -1.333 -0.030 4.784 HXT TYR 24
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
TYR N CA SING N N 1
|
|
TYR N H SING N N 2
|
|
TYR N H2 SING N N 3
|
|
TYR CA C SING N N 4
|
|
TYR CA CB SING N N 5
|
|
TYR CA HA SING N N 6
|
|
TYR C O DOUB N N 7
|
|
TYR C OXT SING N N 8
|
|
TYR CB CG SING N N 9
|
|
TYR CB HB2 SING N N 10
|
|
TYR CB HB3 SING N N 11
|
|
TYR CG CD1 DOUB Y N 12
|
|
TYR CG CD2 SING Y N 13
|
|
TYR CD1 CE1 SING Y N 14
|
|
TYR CD1 HD1 SING N N 15
|
|
TYR CD2 CE2 DOUB Y N 16
|
|
TYR CD2 HD2 SING N N 17
|
|
TYR CE1 CZ DOUB Y N 18
|
|
TYR CE1 HE1 SING N N 19
|
|
TYR CE2 CZ SING Y N 20
|
|
TYR CE2 HE2 SING N N 21
|
|
TYR CZ OH SING N N 22
|
|
TYR OH HH SING N N 23
|
|
TYR OXT HXT SING N N 24
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
TYR SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1ccc(O)cc1"
|
|
TYR SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1ccc(O)cc1)C(O)=O"
|
|
TYR SMILES CACTVS 3.341 "N[CH](Cc1ccc(O)cc1)C(O)=O"
|
|
TYR SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1C[C@@H](C(=O)O)N)O"
|
|
TYR SMILES "OpenEye OEToolkits" 1.5.0 "c1cc(ccc1CC(C(=O)O)N)O"
|
|
TYR InChI InChI 1.03 "InChI=1S/C9H11NO3/c10-8(9(12)13)5-6-1-3-7(11)4-2-6/h1-4,8,11H,5,10H2,(H,12,13)/t8-/m0/s1"
|
|
TYR InChIKey InChI 1.03 OUYCCCASQSFEME-QMMMGPOBSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
TYR "SYSTEMATIC NAME" ACDLabs 10.04 L-tyrosine
|
|
TYR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
TYR "Create component" 1999-07-08 EBI
|
|
TYR "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_VAL
|
|
#
|
|
_chem_comp.id VAL
|
|
_chem_comp.name VALINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C5 H11 N O2"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 117.146
|
|
_chem_comp.one_letter_code V
|
|
_chem_comp.three_letter_code VAL
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site RCSB
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
VAL N N N 0 1 N N N 11.009 2.661 48.464 1.564 -0.642 0.454 N VAL 1
|
|
VAL CA CA C 0 1 N N S 10.415 3.985 48.550 0.145 -0.698 0.079 CA VAL 2
|
|
VAL C C C 0 1 N N N 10.002 4.429 49.975 -0.037 -0.093 -1.288 C VAL 3
|
|
VAL O O O 0 1 N N N 9.312 3.707 50.680 0.703 0.784 -1.664 O VAL 4
|
|
VAL CB CB C 0 1 N N N 9.230 4.107 47.566 -0.682 0.086 1.098 CB VAL 5
|
|
VAL CG1 CG1 C 0 1 N N N 8.585 5.457 47.708 -0.497 -0.528 2.487 CG1 VAL 6
|
|
VAL CG2 CG2 C 0 1 N N N 9.689 3.877 46.132 -0.218 1.543 1.119 CG2 VAL 7
|
|
VAL OXT OXT O 0 1 N Y N 10.377 5.639 50.362 -1.022 -0.529 -2.089 OXT VAL 8
|
|
VAL H H H 0 1 N N N 11.281 2.368 47.525 1.825 0.332 0.455 H VAL 9
|
|
VAL H2 HN2 H 0 1 N Y N 10.386 1.968 48.881 1.624 -0.959 1.410 H2 VAL 10
|
|
VAL HA HA H 0 1 N N N 11.226 4.692 48.259 -0.186 -1.736 0.064 HA VAL 11
|
|
VAL HB HB H 0 1 N N N 8.478 3.321 47.813 -1.736 0.044 0.820 HB VAL 12
|
|
VAL HG11 1HG1 H 0 0 N N N 7.729 5.545 46.997 -1.087 0.031 3.214 HG11 VAL 13
|
|
VAL HG12 2HG1 H 0 0 N N N 8.279 5.666 48.759 -0.828 -1.566 2.472 HG12 VAL 14
|
|
VAL HG13 3HG1 H 0 0 N N N 9.319 6.287 47.584 0.555 -0.486 2.765 HG13 VAL 15
|
|
VAL HG21 1HG2 H 0 0 N N N 8.833 3.965 45.421 0.835 1.585 1.397 HG21 VAL 16
|
|
VAL HG22 2HG2 H 0 0 N N N 10.527 4.557 45.853 -0.350 1.981 0.130 HG22 VAL 17
|
|
VAL HG23 3HG2 H 0 0 N N N 10.218 2.902 46.020 -0.808 2.103 1.845 HG23 VAL 18
|
|
VAL HXT HXT H 0 1 N Y N 10.123 5.911 51.236 -1.139 -0.140 -2.967 HXT VAL 19
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
VAL N CA SING N N 1
|
|
VAL N H SING N N 2
|
|
VAL N H2 SING N N 3
|
|
VAL CA C SING N N 4
|
|
VAL CA CB SING N N 5
|
|
VAL CA HA SING N N 6
|
|
VAL C O DOUB N N 7
|
|
VAL C OXT SING N N 8
|
|
VAL CB CG1 SING N N 9
|
|
VAL CB CG2 SING N N 10
|
|
VAL CB HB SING N N 11
|
|
VAL CG1 HG11 SING N N 12
|
|
VAL CG1 HG12 SING N N 13
|
|
VAL CG1 HG13 SING N N 14
|
|
VAL CG2 HG21 SING N N 15
|
|
VAL CG2 HG22 SING N N 16
|
|
VAL CG2 HG23 SING N N 17
|
|
VAL OXT HXT SING N N 18
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
VAL SMILES ACDLabs 10.04 "O=C(O)C(N)C(C)C"
|
|
VAL SMILES_CANONICAL CACTVS 3.341 "CC(C)[C@H](N)C(O)=O"
|
|
VAL SMILES CACTVS 3.341 "CC(C)[CH](N)C(O)=O"
|
|
VAL SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "CC(C)[C@@H](C(=O)O)N"
|
|
VAL SMILES "OpenEye OEToolkits" 1.5.0 "CC(C)C(C(=O)O)N"
|
|
VAL InChI InChI 1.03 "InChI=1S/C5H11NO2/c1-3(2)4(6)5(7)8/h3-4H,6H2,1-2H3,(H,7,8)/t4-/m0/s1"
|
|
VAL InChIKey InChI 1.03 KZSNJWFQEVHDMF-BYPYZUCNSA-N
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
VAL "SYSTEMATIC NAME" ACDLabs 10.04 L-valine
|
|
VAL "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-methyl-butanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
VAL "Create component" 1999-07-08 RCSB
|
|
VAL "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
|
|
data_NAG
|
|
#
|
|
|
|
_chem_comp.id NAG
|
|
_chem_comp.name 2-acetamido-2-deoxy-beta-D-glucopyranose
|
|
_chem_comp.type "D-saccharide, beta linking"
|
|
_chem_comp.pdbx_type ATOMS
|
|
_chem_comp.formula "C8 H15 N O6"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms
|
|
;N-acetyl-beta-D-glucosamine; 2-acetamido-2-deoxy-beta-D-glucose; 2-acetamido-2-deoxy-D-glucose;
|
|
2-acetamido-2-deoxy-glucose; N-ACETYL-D-GLUCOSAMINE
|
|
;
|
|
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2020-07-17
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 221.208
|
|
_chem_comp.one_letter_code ?
|
|
_chem_comp.three_letter_code NAG
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details Corina
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code 8PCH
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site RCSB
|
|
# #
|
|
loop_
|
|
_pdbx_chem_comp_synonyms.ordinal
|
|
_pdbx_chem_comp_synonyms.comp_id
|
|
_pdbx_chem_comp_synonyms.name
|
|
_pdbx_chem_comp_synonyms.provenance
|
|
_pdbx_chem_comp_synonyms.type
|
|
1 NAG N-acetyl-beta-D-glucosamine PDB ?
|
|
2 NAG 2-acetamido-2-deoxy-beta-D-glucose PDB ?
|
|
3 NAG 2-acetamido-2-deoxy-D-glucose PDB ?
|
|
4 NAG 2-acetamido-2-deoxy-glucose PDB ?
|
|
5 NAG N-ACETYL-D-GLUCOSAMINE PDB ?
|
|
# #
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
NAG C1 C1 C 0 1 N N R 7.396 28.163 26.662 0.185 1.082 -0.421 C1 NAG 1
|
|
NAG C2 C2 C 0 1 N N R 6.973 29.233 27.644 0.790 -0.220 0.112 C2 NAG 2
|
|
NAG C3 C3 C 0 1 N N R 7.667 29.055 29.000 -0.124 -1.390 -0.265 C3 NAG 3
|
|
NAG C4 C4 C 0 1 N N S 7.573 27.588 29.490 -1.526 -1.129 0.294 C4 NAG 4
|
|
NAG C5 C5 C 0 1 N N R 7.902 26.592 28.373 -2.042 0.207 -0.246 C5 NAG 5
|
|
NAG C6 C6 C 0 1 N N N 7.599 25.173 28.797 -3.417 0.504 0.355 C6 NAG 6
|
|
NAG C7 C7 C 0 1 N N N 6.291 31.299 26.595 3.197 0.157 0.076 C7 NAG 7
|
|
NAG C8 C8 C 0 1 N N N 6.684 32.649 26.036 4.559 -0.052 -0.533 C8 NAG 8
|
|
NAG N2 N2 N 0 1 N N N 7.268 30.545 27.089 2.114 -0.422 -0.480 N2 NAG 9
|
|
NAG O1 O1 O 0 1 N Y N 6.676 28.363 25.419 1.003 2.185 -0.024 O1 NAG 10
|
|
NAG O3 O3 O 0 1 N N N 7.038 29.909 29.947 0.395 -2.600 0.291 O3 NAG 11
|
|
NAG O4 O4 O 0 1 N N N 8.494 27.358 30.574 -2.405 -2.180 -0.114 O4 NAG 12
|
|
NAG O5 O5 O 0 1 N N N 7.104 26.875 27.206 -1.130 1.248 0.113 O5 NAG 13
|
|
NAG O6 O6 O 0 1 N N N 6.232 25.040 29.165 -3.949 1.691 -0.236 O6 NAG 14
|
|
NAG O7 O7 O 0 1 N N N 5.114 30.936 26.562 3.074 0.845 1.067 O7 NAG 15
|
|
NAG H1 H1 H 0 1 N N N 8.477 28.257 26.481 0.133 1.040 -1.509 H1 NAG 16
|
|
NAG H2 H2 H 0 1 N N N 5.888 29.146 27.803 0.879 -0.163 1.197 H2 NAG 17
|
|
NAG H3 H3 H 0 1 N N N 8.729 29.321 28.892 -0.174 -1.478 -1.350 H3 NAG 18
|
|
NAG H4 H4 H 0 1 N N N 6.544 27.403 29.831 -1.483 -1.091 1.382 H4 NAG 19
|
|
NAG H5 H5 H 0 1 N N N 8.971 26.674 28.128 -2.123 0.154 -1.332 H5 NAG 20
|
|
NAG H61 H61 H 0 1 N N N 7.816 24.492 27.961 -4.088 -0.333 0.157 H61 NAG 21
|
|
NAG H62 H62 H 0 1 N N N 8.232 24.910 29.657 -3.320 0.645 1.431 H62 NAG 22
|
|
NAG H81 H81 H 0 1 N N N 5.791 33.159 25.646 4.560 0.320 -1.558 H81 NAG 23
|
|
NAG H82 H82 H 0 1 N N N 7.136 33.258 26.833 5.305 0.490 0.050 H82 NAG 24
|
|
NAG H83 H83 H 0 1 N N N 7.411 32.511 25.222 4.799 -1.115 -0.532 H83 NAG 25
|
|
NAG HN2 HN2 H 0 1 N N N 8.210 30.881 27.079 2.212 -0.973 -1.273 HN2 NAG 26
|
|
NAG HO1 HO1 H 0 1 N Y N 6.933 27.696 24.793 0.679 3.044 -0.328 HO1 NAG 27
|
|
NAG HO3 HO3 H 0 1 N Y N 7.459 29.809 30.793 -0.135 -3.384 0.091 HO3 NAG 28
|
|
NAG HO4 HO4 H 0 1 N Y N 8.425 26.456 30.863 -3.312 -2.079 0.206 HO4 NAG 29
|
|
NAG HO6 HO6 H 0 1 N Y N 6.060 24.143 29.428 -4.822 1.940 0.099 HO6 NAG 30
|
|
# #
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
NAG C1 C2 SING N N 1
|
|
NAG C1 O1 SING N N 2
|
|
NAG C1 O5 SING N N 3
|
|
NAG C1 H1 SING N N 4
|
|
NAG C2 C3 SING N N 5
|
|
NAG C2 N2 SING N N 6
|
|
NAG C2 H2 SING N N 7
|
|
NAG C3 C4 SING N N 8
|
|
NAG C3 O3 SING N N 9
|
|
NAG C3 H3 SING N N 10
|
|
NAG C4 C5 SING N N 11
|
|
NAG C4 O4 SING N N 12
|
|
NAG C4 H4 SING N N 13
|
|
NAG C5 C6 SING N N 14
|
|
NAG C5 O5 SING N N 15
|
|
NAG C5 H5 SING N N 16
|
|
NAG C6 O6 SING N N 17
|
|
NAG C6 H61 SING N N 18
|
|
NAG C6 H62 SING N N 19
|
|
NAG C7 C8 SING N N 20
|
|
NAG C7 N2 SING N N 21
|
|
NAG C7 O7 DOUB N N 22
|
|
NAG C8 H81 SING N N 23
|
|
NAG C8 H82 SING N N 24
|
|
NAG C8 H83 SING N N 25
|
|
NAG N2 HN2 SING N N 26
|
|
NAG O1 HO1 SING N N 27
|
|
NAG O3 HO3 SING N N 28
|
|
NAG O4 HO4 SING N N 29
|
|
NAG O6 HO6 SING N N 30
|
|
# #
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
NAG SMILES ACDLabs 12.01 "O=C(NC1C(O)C(O)C(OC1O)CO)C"
|
|
NAG InChI InChI 1.03 "InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5-,6-,7-,8-/m1/s1"
|
|
NAG InChIKey InChI 1.03 OVRNDRQMDRJTHS-FMDGEEDCSA-N
|
|
NAG SMILES_CANONICAL CACTVS 3.370 "CC(=O)N[C@H]1[C@H](O)O[C@H](CO)[C@@H](O)[C@@H]1O"
|
|
NAG SMILES CACTVS 3.370 "CC(=O)N[CH]1[CH](O)O[CH](CO)[CH](O)[CH]1O"
|
|
NAG SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "CC(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1O)CO)O)O"
|
|
NAG SMILES "OpenEye OEToolkits" 1.7.6 "CC(=O)NC1C(C(C(OC1O)CO)O)O"
|
|
# #
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
NAG "SYSTEMATIC NAME" ACDLabs 12.01 "2-(acetylamino)-2-deoxy-beta-D-glucopyranose"
|
|
NAG "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.6 "N-[(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-tris(oxidanyl)oxan-3-yl]ethanamide"
|
|
NAG "CONDENSED IUPAC CARBOHYDRATE SYMBOL" GMML 1.0 DGlcpNAcb
|
|
NAG "COMMON NAME" GMML 1.0 N-acetyl-b-D-glucopyranosamine
|
|
NAG "IUPAC CARBOHYDRATE SYMBOL" PDB-CARE 1.0 b-D-GlcpNAc
|
|
NAG "SNFG CARBOHYDRATE SYMBOL" GMML 1.0 GlcNAc
|
|
# #
|
|
loop_
|
|
_pdbx_chem_comp_feature.comp_id
|
|
_pdbx_chem_comp_feature.type
|
|
_pdbx_chem_comp_feature.value
|
|
_pdbx_chem_comp_feature.source
|
|
_pdbx_chem_comp_feature.support
|
|
NAG "CARBOHYDRATE ISOMER" D PDB ?
|
|
NAG "CARBOHYDRATE RING" pyranose PDB ?
|
|
NAG "CARBOHYDRATE ANOMER" beta PDB ?
|
|
NAG "CARBOHYDRATE PRIMARY CARBONYL GROUP" aldose PDB ?
|
|
# #
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
NAG "Create component" 1999-07-08 RCSB
|
|
NAG "Modify descriptor" 2011-06-04 RCSB
|
|
NAG "Modify leaving atom flag" 2011-07-01 RCSB
|
|
NAG "Modify leaving atom flag" 2012-11-26 RCSB
|
|
NAG "Other modification" 2019-08-12 RCSB
|
|
NAG "Other modification" 2019-12-19 RCSB
|
|
NAG "Other modification" 2020-07-03 RCSB
|
|
NAG "Modify name" 2020-07-17 RCSB
|
|
NAG "Modify synonyms" 2020-07-17 RCSB
|
|
##
|
|
|
|
|
|
|
|
data_HIS
|
|
#
|
|
_chem_comp.id HIS
|
|
_chem_comp.name HISTIDINE
|
|
_chem_comp.type "L-PEPTIDE LINKING"
|
|
_chem_comp.pdbx_type ATOMP
|
|
_chem_comp.formula "C6 H10 N3 O2"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 1
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces ?
|
|
_chem_comp.formula_weight 156.162
|
|
_chem_comp.one_letter_code H
|
|
_chem_comp.three_letter_code HIS
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details "OpenEye/OEToolkits V1.4.2"
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code ?
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site EBI
|
|
#
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
HIS N N N 0 1 N N N 33.472 42.685 -4.610 -0.040 -1.210 0.053 N HIS 1
|
|
HIS CA CA C 0 1 N N S 33.414 41.686 -5.673 1.172 -1.709 0.652 CA HIS 2
|
|
HIS C C C 0 1 N N N 33.773 42.279 -7.040 1.083 -3.207 0.905 C HIS 3
|
|
HIS O O O 0 1 N N N 33.497 43.444 -7.337 0.040 -3.770 1.222 O HIS 4
|
|
HIS CB CB C 0 1 N N N 32.005 41.080 -5.734 1.484 -0.975 1.962 CB HIS 5
|
|
HIS CG CG C 0 1 Y N N 31.888 39.902 -6.651 2.940 -1.060 2.353 CG HIS 6
|
|
HIS ND1 ND1 N 1 1 Y N N 32.539 38.710 -6.414 3.380 -2.075 3.129 ND1 HIS 7
|
|
HIS CD2 CD2 C 0 1 Y N N 31.199 39.734 -7.804 3.960 -0.251 2.046 CD2 HIS 8
|
|
HIS CE1 CE1 C 0 1 Y N N 32.251 37.857 -7.382 4.693 -1.908 3.317 CE1 HIS 9
|
|
HIS NE2 NE2 N 0 1 Y N N 31.439 38.453 -8.237 5.058 -0.801 2.662 NE2 HIS 10
|
|
HIS OXT OXT O 0 1 N Y N 34.382 41.455 -7.879 2.247 -3.882 0.744 OXT HIS 11
|
|
HIS H H H 0 1 N N N 33.485 42.227 -3.721 -0.102 -1.155 -0.950 H HIS 12
|
|
HIS H2 HN2 H 0 1 N Y N 34.301 43.234 -4.714 -0.715 -0.741 0.634 H2 HIS 13
|
|
HIS HA HA H 0 1 N N N 34.155 40.908 -5.439 1.965 -1.558 -0.089 HA HIS 14
|
|
HIS HB2 1HB H 0 1 N N N 31.733 40.750 -4.721 1.215 0.087 1.879 HB2 HIS 15
|
|
HIS HB3 2HB H 0 1 N N N 31.337 41.860 -6.127 0.859 -1.368 2.775 HB3 HIS 16
|
|
HIS HD1 HD1 H 0 1 N N N 33.135 38.521 -5.633 2.828 -2.838 3.511 HD1 HIS 17
|
|
HIS HD2 HD2 H 0 1 N N N 30.577 40.470 -8.292 4.108 0.647 1.479 HD2 HIS 18
|
|
HIS HE1 HE1 H 0 1 N N N 32.618 36.844 -7.461 5.340 -2.550 3.892 HE1 HIS 19
|
|
HIS HE2 HE2 H 0 1 N N N 31.061 38.039 -9.065 6.002 -0.428 2.627 HE2 HIS 20
|
|
HIS HXT HXT H 0 1 N Y N 34.553 41.905 -8.698 2.188 -4.848 0.901 HXT HIS 21
|
|
#
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
HIS N CA SING N N 1
|
|
HIS N H SING N N 2
|
|
HIS N H2 SING N N 3
|
|
HIS CA C SING N N 4
|
|
HIS CA CB SING N N 5
|
|
HIS CA HA SING N N 6
|
|
HIS C O DOUB N N 7
|
|
HIS C OXT SING N N 8
|
|
HIS CB CG SING N N 9
|
|
HIS CB HB2 SING N N 10
|
|
HIS CB HB3 SING N N 11
|
|
HIS CG ND1 SING Y N 12
|
|
HIS CG CD2 DOUB Y N 13
|
|
HIS ND1 CE1 DOUB Y N 14
|
|
HIS ND1 HD1 SING N N 15
|
|
HIS CD2 NE2 SING Y N 16
|
|
HIS CD2 HD2 SING N N 17
|
|
HIS CE1 NE2 SING Y N 18
|
|
HIS CE1 HE1 SING N N 19
|
|
HIS NE2 HE2 SING N N 20
|
|
HIS OXT HXT SING N N 21
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
HIS SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1cnc[nH+]1"
|
|
HIS SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1c[nH]c[nH+]1)C(O)=O"
|
|
HIS SMILES CACTVS 3.341 "N[CH](Cc1c[nH]c[nH+]1)C(O)=O"
|
|
HIS SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c([nH+]c[nH]1)C[C@@H](C(=O)O)N"
|
|
HIS SMILES "OpenEye OEToolkits" 1.5.0 "c1c([nH+]c[nH]1)CC(C(=O)O)N"
|
|
HIS InChI InChI 1.03 "InChI=1S/C6H9N3O2/c7-5(6(10)11)1-4-2-8-3-9-4/h2-3,5H,1,7H2,(H,8,9)(H,10,11)/p+1/t5-/m0/s1"
|
|
HIS InChIKey InChI 1.03 HNDVDQJCIGZPNO-YFKPBYRVSA-O
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
HIS "SYSTEMATIC NAME" ACDLabs 10.04 "3-(1H-imidazol-3-ium-4-yl)-L-alanine"
|
|
HIS "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-(1H-imidazol-3-ium-4-yl)propanoic acid"
|
|
#
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
HIS "Create component" 1999-07-08 EBI
|
|
HIS "Modify descriptor" 2011-06-04 RCSB
|
|
#
|
|
data_HOH
|
|
#
|
|
|
|
_chem_comp.id HOH
|
|
_chem_comp.name WATER
|
|
_chem_comp.type NON-POLYMER
|
|
_chem_comp.pdbx_type HETAS
|
|
_chem_comp.formula "H2 O"
|
|
_chem_comp.mon_nstd_parent_comp_id ?
|
|
_chem_comp.pdbx_synonyms ?
|
|
_chem_comp.pdbx_formal_charge 0
|
|
_chem_comp.pdbx_initial_date 1999-07-08
|
|
_chem_comp.pdbx_modified_date 2011-06-04
|
|
_chem_comp.pdbx_ambiguous_flag N
|
|
_chem_comp.pdbx_release_status REL
|
|
_chem_comp.pdbx_replaced_by ?
|
|
_chem_comp.pdbx_replaces MTO
|
|
_chem_comp.formula_weight 18.015
|
|
_chem_comp.one_letter_code ?
|
|
_chem_comp.three_letter_code HOH
|
|
_chem_comp.pdbx_model_coordinates_details ?
|
|
_chem_comp.pdbx_model_coordinates_missing_flag N
|
|
_chem_comp.pdbx_ideal_coordinates_details ?
|
|
_chem_comp.pdbx_ideal_coordinates_missing_flag N
|
|
_chem_comp.pdbx_model_coordinates_db_code 1NHE
|
|
_chem_comp.pdbx_subcomponent_list ?
|
|
_chem_comp.pdbx_processing_site RCSB
|
|
# #
|
|
loop_
|
|
_chem_comp_atom.comp_id
|
|
_chem_comp_atom.atom_id
|
|
_chem_comp_atom.alt_atom_id
|
|
_chem_comp_atom.type_symbol
|
|
_chem_comp_atom.charge
|
|
_chem_comp_atom.pdbx_align
|
|
_chem_comp_atom.pdbx_aromatic_flag
|
|
_chem_comp_atom.pdbx_leaving_atom_flag
|
|
_chem_comp_atom.pdbx_stereo_config
|
|
_chem_comp_atom.model_Cartn_x
|
|
_chem_comp_atom.model_Cartn_y
|
|
_chem_comp_atom.model_Cartn_z
|
|
_chem_comp_atom.pdbx_model_Cartn_x_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_y_ideal
|
|
_chem_comp_atom.pdbx_model_Cartn_z_ideal
|
|
_chem_comp_atom.pdbx_component_atom_id
|
|
_chem_comp_atom.pdbx_component_comp_id
|
|
_chem_comp_atom.pdbx_ordinal
|
|
HOH O O O 0 1 N N N -23.107 18.401 -21.626 -0.064 0.000 0.000 O HOH 1
|
|
HOH H1 1H H 0 1 N N N -22.157 18.401 -21.626 0.512 0.000 -0.776 H1 HOH 2
|
|
HOH H2 2H H 0 1 N N N -23.424 18.401 -20.730 0.512 0.000 0.776 H2 HOH 3
|
|
# #
|
|
loop_
|
|
_chem_comp_bond.comp_id
|
|
_chem_comp_bond.atom_id_1
|
|
_chem_comp_bond.atom_id_2
|
|
_chem_comp_bond.value_order
|
|
_chem_comp_bond.pdbx_aromatic_flag
|
|
_chem_comp_bond.pdbx_stereo_config
|
|
_chem_comp_bond.pdbx_ordinal
|
|
HOH O H1 SING N N 1
|
|
HOH O H2 SING N N 2
|
|
# #
|
|
loop_
|
|
_pdbx_chem_comp_descriptor.comp_id
|
|
_pdbx_chem_comp_descriptor.type
|
|
_pdbx_chem_comp_descriptor.program
|
|
_pdbx_chem_comp_descriptor.program_version
|
|
_pdbx_chem_comp_descriptor.descriptor
|
|
HOH SMILES ACDLabs 10.04 O
|
|
HOH SMILES_CANONICAL CACTVS 3.341 O
|
|
HOH SMILES CACTVS 3.341 O
|
|
HOH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 O
|
|
HOH SMILES "OpenEye OEToolkits" 1.5.0 O
|
|
HOH InChI InChI 1.03 InChI=1S/H2O/h1H2
|
|
HOH InChIKey InChI 1.03 XLYOFNOQVPJJNP-UHFFFAOYSA-N
|
|
# #
|
|
loop_
|
|
_pdbx_chem_comp_identifier.comp_id
|
|
_pdbx_chem_comp_identifier.type
|
|
_pdbx_chem_comp_identifier.program
|
|
_pdbx_chem_comp_identifier.program_version
|
|
_pdbx_chem_comp_identifier.identifier
|
|
HOH "SYSTEMATIC NAME" ACDLabs 10.04 water
|
|
HOH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 oxidane
|
|
# #
|
|
loop_
|
|
_pdbx_chem_comp_audit.comp_id
|
|
_pdbx_chem_comp_audit.action_type
|
|
_pdbx_chem_comp_audit.date
|
|
_pdbx_chem_comp_audit.processing_site
|
|
HOH "Create component" 1999-07-08 RCSB
|
|
HOH "Modify descriptor" 2011-06-04 RCSB
|
|
##
|