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BB87Q.cif
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data_BB87Q
#
_chem_comp.id BB87Q
_chem_comp.name PHOSPHOSERINE
_chem_comp.type "L-PEPTIDE LINKING"
_chem_comp.pdbx_type ATOMP
_chem_comp.formula "C3 H8 N O6 P"
_chem_comp.mon_nstd_parent_comp_id SER
_chem_comp.pdbx_synonyms PHOSPHONOSERINE
_chem_comp.pdbx_formal_charge 0
_chem_comp.pdbx_initial_date 1999-07-08
_chem_comp.pdbx_modified_date 2021-03-01
_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 185.072
_chem_comp.one_letter_code S
_chem_comp.three_letter_code BB87Q
_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 1BX6
_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
BB87Q N N N 0 1 N N N 12.751 44.134 -4.949 1.855 0.421 1.751 N BB87Q 1
BB87Q CA CA C 0 1 N N S 12.373 44.600 -6.265 0.401 0.620 1.687 CA BB87Q 2
BB87Q CB CB C 0 1 N N N 11.077 45.353 -6.305 -0.139 0.015 0.391 CB BB87Q 3
BB87Q OG OG O 0 1 N N N 10.895 45.809 -7.608 0.477 0.655 -0.727 OG BB87Q 4
BB87Q C C C 0 1 N N N 13.435 45.364 -6.941 -0.249 -0.053 2.867 C BB87Q 5
BB87Q O O O 0 1 N N N 14.373 45.871 -6.303 0.254 -1.038 3.354 O BB87Q 6
BB87Q OXT OXT O 0 1 N Y N 13.281 45.410 -8.244 -1.389 0.439 3.377 OXT BB87Q 7
BB87Q P P P 0 1 N N N 9.607 45.328 -8.384 -0.135 -0.027 -2.050 P BB87Q 8
BB87Q O1P O1P O 0 1 N N N 9.500 46.086 -9.633 -1.601 0.172 -2.074 O1P BB87Q 9
BB87Q O2P O2P O 0 1 N N N 9.829 43.907 -8.669 0.520 0.649 -3.356 O2P BB87Q 10
BB87Q O3P O3P O 0 1 N N N 8.402 45.541 -7.535 0.191 -1.603 -2.041 O3P BB87Q 11
BB87Q H H H 0 1 N N N 13.632 43.621 -4.921 2.237 0.796 0.895 H BB87Q 12
BB87Q H2 2HN H 0 1 N Y N 12.001 43.575 -4.540 2.013 -0.574 1.727 H2 BB87Q 13
BB87Q HA HA H 0 1 N N N 12.213 43.656 -6.837 0.179 1.687 1.711 HA BB87Q 14
BB87Q HB2 1HB H 0 1 N N N 10.214 44.753 -5.930 0.082 -1.051 0.367 HB2 BB87Q 15
BB87Q HB3 2HB H 0 1 N N N 11.026 46.170 -5.548 -1.218 0.163 0.344 HB3 BB87Q 16
BB87Q HXT HXT H 0 1 N Y N 13.966 45.902 -8.680 -1.807 0.006 4.134 HXT BB87Q 17
BB87Q HOP2 2HOP H 0 0 N N N 9.054 43.617 -9.135 0.127 0.212 -4.124 HOP2 BB87Q 18
BB87Q HOP3 3HOP H 0 0 N N N 7.627 45.251 -8.001 1.154 -1.689 -2.025 HOP3 BB87Q 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
BB87Q N CA SING N N 1
BB87Q N H SING N N 2
BB87Q N H2 SING N N 3
BB87Q CA CB SING N N 4
BB87Q CA C SING N N 5
BB87Q CA HA SING N N 6
BB87Q CB OG SING N N 7
BB87Q CB HB2 SING N N 8
BB87Q CB HB3 SING N N 9
BB87Q OG P SING N N 10
BB87Q C O DOUB N N 11
BB87Q C OXT SING N N 12
BB87Q OXT HXT SING N N 13
BB87Q P O1P DOUB N N 14
BB87Q P O2P SING N N 15
BB87Q P O3P SING N N 16
BB87Q O2P HOP2 SING N N 17
BB87Q O3P HOP3 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
BB87Q SMILES ACDLabs 10.04 "O=P(O)(O)OCC(C(=O)O)N"
BB87Q SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CO[P](O)(O)=O)C(O)=O"
BB87Q SMILES CACTVS 3.341 "N[CH](CO[P](O)(O)=O)C(O)=O"
BB87Q SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)OP(=O)(O)O"
BB87Q SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)OP(=O)(O)O"
BB87Q InChI InChI 1.03 "InChI=1S/C3H8NO6P/c4-2(3(5)6)1-10-11(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m0/s1"
BB87Q InChIKey InChI 1.03 BZQFBWGGLXLEPQ-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
BB87Q "SYSTEMATIC NAME" ACDLabs 10.04 O-phosphono-L-serine
BB87Q "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-phosphonooxy-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
BB87Q "Create component" 1999-07-08 RCSB
#
_pdbx_chem_comp_synonyms.ordinal 1
_pdbx_chem_comp_synonyms.comp_id BB87Q
_pdbx_chem_comp_synonyms.name PHOSPHONOSERINE
_pdbx_chem_comp_synonyms.provenance ?
_pdbx_chem_comp_synonyms.type ?
##