data_TPO # _chem_comp.id TPO _chem_comp.name PHOSPHOTHREONINE _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H10 N O6 P" _chem_comp.mon_nstd_parent_comp_id THR _chem_comp.pdbx_synonyms PHOSPHONOTHREONINE _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2023-11-03 _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 199.099 _chem_comp.one_letter_code T _chem_comp.three_letter_code TPO _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 1FMO _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.pdbx_backbone_atom_flag _chem_comp_atom.pdbx_n_terminal_atom_flag _chem_comp_atom.pdbx_c_terminal_atom_flag _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 TPO N N N 0 1 N N N Y Y N 21.891 2.133 -14.748 1.153 -1.040 2.377 N TPO 1 TPO CA CA C 0 1 N N S Y N N 22.318 2.994 -13.673 0.572 0.199 1.844 CA TPO 2 TPO CB CB C 0 1 N N R N N N 21.313 4.075 -13.361 1.111 0.449 0.434 CB TPO 3 TPO CG2 CG2 C 0 1 N N N N N N 21.837 5.045 -12.302 2.634 0.580 0.485 CG2 TPO 4 TPO OG1 OG1 O 0 1 N N N N N N 20.898 4.716 -14.523 0.755 -0.645 -0.412 OG1 TPO 5 TPO P P P 0 1 N N N N N N 19.424 4.424 -14.993 -0.142 -0.039 -1.603 P TPO 6 TPO O1P O1P O 0 1 N N N N N N 19.358 5.014 -16.321 0.644 0.968 -2.350 O1P TPO 7 TPO O2P O2P O 0 1 N N N N N N 19.243 2.986 -14.834 -0.580 -1.224 -2.601 O2P TPO 8 TPO O3P O3P O 0 1 N N N N N N 18.506 5.082 -14.021 -1.456 0.656 -0.985 O3P TPO 9 TPO C C C 0 1 N N N Y N Y 22.539 2.278 -12.384 -0.927 0.070 1.794 C TPO 10 TPO O O O 0 1 N N N Y N Y 21.778 1.390 -12.005 -1.435 -1.012 1.626 O TPO 11 TPO OXT OXT O 0 1 N Y N Y N Y 23.582 2.721 -11.720 -1.700 1.159 1.935 OXT TPO 12 TPO H H H 0 1 N N N Y Y N 22.570 1.402 -14.958 2.154 -0.949 2.296 H TPO 13 TPO H2 2HN H 0 1 N Y N Y Y N 21.663 2.673 -15.582 0.877 -1.782 1.751 H2 TPO 14 TPO HA HA H 0 1 N N N Y N N 23.275 3.418 -14.056 0.844 1.034 2.490 HA TPO 15 TPO HB HB H 0 1 N N N N N N 20.410 3.593 -12.916 0.680 1.369 0.039 HB TPO 16 TPO HG21 1HG2 H 0 0 N N N N N N 21.094 5.844 -12.071 3.065 -0.339 0.881 HG21 TPO 17 TPO HG22 2HG2 H 0 0 N N N N N N 22.154 4.506 -11.378 3.018 0.758 -0.518 HG22 TPO 18 TPO HG23 3HG2 H 0 0 N N N N N N 22.821 5.477 -12.598 2.906 1.415 1.131 HG23 TPO 19 TPO HOP2 2HOP H 0 0 N N N N N N 18.353 2.809 -15.117 -1.114 -0.819 -3.298 HOP2 TPO 20 TPO HOP3 3HOP H 0 0 N N N N N N 17.616 4.905 -14.304 -1.938 -0.033 -0.509 HOP3 TPO 21 TPO HXT HXT H 0 1 N Y N Y N Y 23.722 2.264 -10.898 -2.662 1.076 1.902 HXT TPO 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 TPO N CA SING N N 1 TPO N H SING N N 2 TPO N H2 SING N N 3 TPO CA CB SING N N 4 TPO CA C SING N N 5 TPO CA HA SING N N 6 TPO CB CG2 SING N N 7 TPO CB OG1 SING N N 8 TPO CB HB SING N N 9 TPO CG2 HG21 SING N N 10 TPO CG2 HG22 SING N N 11 TPO CG2 HG23 SING N N 12 TPO OG1 P SING N N 13 TPO P O1P DOUB N N 14 TPO P O2P SING N N 15 TPO P O3P SING N N 16 TPO O2P HOP2 SING N N 17 TPO O3P HOP3 SING N N 18 TPO C O DOUB N N 19 TPO C OXT SING N N 20 TPO 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 TPO SMILES ACDLabs 10.04 "O=P(O)(O)OC(C(N)C(=O)O)C" TPO SMILES_CANONICAL CACTVS 3.341 "C[C@@H](O[P](O)(O)=O)[C@H](N)C(O)=O" TPO SMILES CACTVS 3.341 "C[CH](O[P](O)(O)=O)[CH](N)C(O)=O" TPO SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C[C@H]([C@@H](C(=O)O)N)OP(=O)(O)O" TPO SMILES "OpenEye OEToolkits" 1.5.0 "CC(C(C(=O)O)N)OP(=O)(O)O" TPO InChI InChI 1.03 "InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m1/s1" TPO InChIKey InChI 1.03 USRGIUJOYOXOQJ-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 TPO "SYSTEMATIC NAME" ACDLabs 10.04 O-phosphono-L-threonine TPO "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S,3R)-2-amino-3-phosphonooxy-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 TPO "Create component" 1999-07-08 EBI TPO "Modify descriptor" 2011-06-04 RCSB TPO "Modify synonyms" 2020-06-05 PDBE TPO "Modify backbone" 2023-11-03 PDBE # _pdbx_chem_comp_synonyms.ordinal 1 _pdbx_chem_comp_synonyms.comp_id TPO _pdbx_chem_comp_synonyms.name PHOSPHONOTHREONINE _pdbx_chem_comp_synonyms.provenance ? _pdbx_chem_comp_synonyms.type ? #