data_0PR # _chem_comp.id 0PR _chem_comp.name "N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C17 H21 N2 O8 P" _chem_comp.mon_nstd_parent_comp_id TYR _chem_comp.pdbx_synonyms "PHOSPHO-5'-PYRIDOXYL TYROSINE" _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2008-11-10 _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 412.331 _chem_comp.one_letter_code Y _chem_comp.three_letter_code 0PR _chem_comp.pdbx_model_coordinates_details "not provided" _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 1AHG _chem_comp.pdbx_subcomponent_list "PLP TYR" _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 0PR N1 N1 N 0 1 Y N N -4.057 56.958 26.858 1.319 -3.670 0.192 N1 PLP 1 0PR C2 C1 C 0 1 Y N N -5.241 57.536 26.573 0.061 -3.621 -0.197 C2 PLP 2 0PR C2A C2 C 0 1 N N N -5.568 58.845 27.225 -0.779 -4.872 -0.163 C2A PLP 3 0PR C3 C3 C 0 1 Y N N -6.105 56.884 25.670 -0.499 -2.430 -0.635 C3 PLP 4 0PR O3 O1 O 0 1 N N N -7.268 57.492 25.425 -1.798 -2.384 -1.033 O3 PLP 5 0PR C4 C4 C 0 1 Y N N -5.799 55.686 25.091 0.287 -1.283 -0.660 C4 PLP 6 0PR C4A C5 C 0 1 N N N -6.731 55.081 24.187 -0.280 0.032 -1.129 C4A PLP 7 0PR C5 C6 C 0 1 Y N N -4.514 55.152 25.421 1.606 -1.379 -0.244 C5 PLP 8 0PR C6 C7 C 0 1 Y N N -3.680 55.793 26.314 2.092 -2.602 0.180 C6 PLP 9 0PR C5A C8 C 0 1 N N N -3.976 53.806 24.891 2.499 -0.165 -0.254 C5A PLP 10 0PR O4P O3 O 0 1 N N N -4.636 53.285 23.750 3.798 -0.526 0.218 O4P PLP 11 0PR P P1 P 0 1 N N N -3.898 52.123 22.922 5.010 0.526 0.340 P PLP 12 0PR O1P O4 O 0 1 N N N -2.689 52.697 22.277 4.585 1.674 1.173 O1P PLP 13 0PR O2P O5 O 0 1 N N N -4.981 51.608 21.925 6.278 -0.192 1.025 O2P PLP 14 0PR O3P O6 O 0 1 N N N -3.544 51.096 23.878 5.417 1.050 -1.127 O3P PLP 15 0PR N N2 N 0 1 N N N -8.145 55.420 24.563 -0.852 0.754 0.016 N TYR 16 0PR CA C9 C 0 1 N N S -9.274 55.506 23.569 -1.416 2.044 -0.404 CA TYR 17 0PR C C10 C 0 1 N N N -10.345 56.313 24.207 -0.326 3.083 -0.432 C TYR 18 0PR O O7 O 0 1 N N N -10.019 56.938 25.246 0.805 2.781 -0.133 O TYR 19 0PR CB C11 C 0 1 N N N -9.774 54.167 23.103 -2.503 2.471 0.585 CB TYR 20 0PR CG C12 C 0 1 Y N N -9.921 53.171 24.218 -3.650 1.495 0.523 CG TYR 21 0PR CD1 C13 C 0 1 Y N N -11.049 53.177 25.042 -3.658 0.387 1.350 CD1 TYR 22 0PR CD2 C14 C 0 1 Y N N -8.968 52.173 24.420 -4.695 1.713 -0.355 CD2 TYR 23 0PR CE1 C15 C 0 1 Y N N -11.204 52.252 26.076 -4.708 -0.509 1.295 CE1 TYR 24 0PR CE2 C16 C 0 1 Y N N -9.100 51.243 25.450 -5.748 0.821 -0.413 CE2 TYR 25 0PR CZ C17 C 0 1 Y N N -10.216 51.290 26.289 -5.755 -0.296 0.410 CZ TYR 26 0PR OH O8 O 0 1 N N N -10.361 50.378 27.321 -6.789 -1.176 0.355 OH TYR 27 0PR OXT O9 O 0 1 N Y N -11.492 56.383 23.682 -0.611 4.345 -0.789 OXT TYR 28 0PR H2A1 H1 H 0 0 N N N -4.736 59.149 27.877 -1.270 -4.955 0.807 H2A1 PLP 29 0PR H2A2 H2 H 0 0 N N N -5.726 59.611 26.451 -1.533 -4.825 -0.949 H2A2 PLP 30 0PR H2A3 H3 H 0 0 N N N -6.483 58.737 27.826 -0.142 -5.742 -0.323 H2A3 PLP 31 0PR HO3 H4 H 0 1 N N N -7.974 56.859 25.478 -2.421 -2.183 -0.322 HO3 PLP 32 0PR H4A H5 H 0 1 N N N -6.533 55.451 23.170 0.512 0.631 -1.577 H4A PLP 33 0PR H6 H6 H 0 1 N N N -2.727 55.357 26.574 3.118 -2.682 0.506 H6 PLP 34 0PR H5A1 H7 H 0 0 N N N -2.920 53.957 24.621 2.575 0.222 -1.270 H5A1 PLP 35 0PR H5A2 H8 H 0 0 N N N -4.083 53.067 25.699 2.076 0.601 0.396 H5A2 PLP 36 0PR HOP2 H9 H 0 0 N N N -4.684 51.749 21.034 7.047 0.384 1.130 HOP2 PLP 37 0PR HOP3 H10 H 0 0 N N N -2.600 50.995 23.900 5.707 0.350 -1.728 HOP3 PLP 38 0PR H H11 H 0 1 N N N -8.093 56.330 24.975 -0.165 0.879 0.744 H TYR 39 0PR HA H13 H 0 1 N N N -8.914 55.985 22.646 -1.849 1.944 -1.399 HA TYR 40 0PR HB2 H14 H 0 1 N N N -10.760 54.310 22.637 -2.091 2.484 1.594 HB2 TYR 41 0PR HB3 H15 H 0 1 N N N -9.055 53.765 22.374 -2.859 3.467 0.325 HB3 TYR 42 0PR HD1 H16 H 0 1 N N N -11.820 53.915 24.875 -2.842 0.221 2.038 HD1 TYR 43 0PR HD2 H17 H 0 1 N N N -8.111 52.120 23.765 -4.689 2.582 -0.997 HD2 TYR 44 0PR HE1 H18 H 0 1 N N N -12.081 52.281 26.706 -4.714 -1.375 1.941 HE1 TYR 45 0PR HE2 H19 H 0 1 N N N -8.342 50.488 25.599 -6.564 0.992 -1.099 HE2 TYR 46 0PR HH H20 H 0 1 N N N -9.612 49.794 27.336 -7.516 -0.967 0.957 HH TYR 47 0PR HXT H21 H 0 1 N Y N -12.039 56.968 24.193 0.121 4.977 -0.792 HXT TYR 48 0PR HA1 HA1 H 0 1 N N N -6.604 53.989 24.221 -1.059 -0.152 -1.869 HA1 0PR 49 # # 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 0PR N1 C2 DOUB Y N 1 0PR N1 C6 SING Y N 2 0PR C2 C2A SING N N 3 0PR C2 C3 SING Y N 4 0PR C2A H2A1 SING N N 5 0PR C2A H2A2 SING N N 6 0PR C2A H2A3 SING N N 7 0PR C3 O3 SING N N 8 0PR C3 C4 DOUB Y N 9 0PR O3 HO3 SING N N 10 0PR C4 C4A SING N N 11 0PR C4 C5 SING Y N 12 0PR C4A H4A SING N N 13 0PR C5 C6 DOUB Y N 14 0PR C5 C5A SING N N 15 0PR C6 H6 SING N N 16 0PR C5A O4P SING N N 17 0PR C5A H5A1 SING N N 18 0PR C5A H5A2 SING N N 19 0PR O4P P SING N N 20 0PR P O1P DOUB N N 21 0PR P O2P SING N N 22 0PR P O3P SING N N 23 0PR O2P HOP2 SING N N 24 0PR O3P HOP3 SING N N 25 0PR N CA SING N N 26 0PR N H SING N N 27 0PR CA C SING N N 28 0PR CA CB SING N N 29 0PR CA HA SING N N 30 0PR C O DOUB N N 31 0PR C OXT SING N N 32 0PR CB CG SING N N 33 0PR CB HB2 SING N N 34 0PR CB HB3 SING N N 35 0PR CG CD1 DOUB Y N 36 0PR CG CD2 SING Y N 37 0PR CD1 CE1 SING Y N 38 0PR CD1 HD1 SING N N 39 0PR CD2 CE2 DOUB Y N 40 0PR CD2 HD2 SING N N 41 0PR CE1 CZ DOUB Y N 42 0PR CE1 HE1 SING N N 43 0PR CE2 CZ SING Y N 44 0PR CE2 HE2 SING N N 45 0PR CZ OH SING N N 46 0PR OH HH SING N N 47 0PR OXT HXT SING N N 48 0PR C4A N SING N N 49 0PR C4A HA1 SING N N 50 # # 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 0PR SMILES ACDLabs 12.01 "O=C(O)C(NCc1c(cnc(c1O)C)COP(=O)(O)O)Cc2ccc(O)cc2" 0PR SMILES_CANONICAL CACTVS 3.370 "Cc1ncc(CO[P](O)(O)=O)c(CN[C@@H](Cc2ccc(O)cc2)C(O)=O)c1O" 0PR SMILES CACTVS 3.370 "Cc1ncc(CO[P](O)(O)=O)c(CN[CH](Cc2ccc(O)cc2)C(O)=O)c1O" 0PR SMILES_CANONICAL "OpenEye OEToolkits" 1.7.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CN[C@@H](Cc2ccc(cc2)O)C(=O)O)O" 0PR SMILES "OpenEye OEToolkits" 1.7.0 "Cc1c(c(c(cn1)COP(=O)(O)O)CNC(Cc2ccc(cc2)O)C(=O)O)O" 0PR InChI InChI 1.03 "InChI=1S/C17H21N2O8P/c1-10-16(21)14(12(7-18-10)9-27-28(24,25)26)8-19-15(17(22)23)6-11-2-4-13(20)5-3-11/h2-5,7,15,19-21H,6,8-9H2,1H3,(H,22,23)(H2,24,25,26)/t15-/m0/s1" 0PR InChIKey InChI 1.03 AGEIFYRIXWJCET-HNNXBMFYSA-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 0PR "SYSTEMATIC NAME" ACDLabs 12.01 "N-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)-L-tyrosine" 0PR "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.7.0 "(2S)-2-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylamino]-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 0PR "Create component" 2008-11-10 RCSB 0PR "Modify aromatic_flag" 2011-06-04 RCSB 0PR "Modify descriptor" 2011-06-04 RCSB 0PR "Initial release" 2018-09-19 RCSB 0PR "Modify synonyms" 2021-03-01 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id 0PR _pdbx_chem_comp_synonyms.name "PHOSPHO-5'-PYRIDOXYL TYROSINE" _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? ##