data_SVA # _chem_comp.id SVA _chem_comp.name "SERINE VANADATE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C3 H7 N O7 V" _chem_comp.mon_nstd_parent_comp_id SER _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge -3 _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 220.032 _chem_comp.one_letter_code S _chem_comp.three_letter_code SVA _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 Y _chem_comp.pdbx_model_coordinates_db_code 1B8J _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 SVA N N N 0 1 N N N Y Y N 76.995 37.355 41.312 2.321 1.882 0.179 N SVA 1 SVA CA CA C 0 1 N N S Y N N 76.999 38.494 40.430 2.159 0.471 0.555 CA SVA 2 SVA CB CB C 0 1 N N N N N N 76.239 39.648 41.108 0.818 -0.046 0.029 CB SVA 3 SVA OG OG O 0 1 N N N N N N 75.006 39.147 41.456 -0.248 0.644 0.684 OG SVA 4 SVA C C C 0 1 N N N Y N Y 78.430 38.947 40.072 3.280 -0.340 -0.043 C SVA 5 SVA O O O 0 1 N N N Y N Y 78.678 39.442 38.982 3.905 0.094 -0.981 O SVA 6 SVA V V V 0 1 N N N N N N 74.507 39.202 43.102 -1.817 -0.032 0.000 V SVA 7 SVA O1 O1 O -1 1 N N N N N N 74.848 40.929 43.298 -3.386 -0.708 -0.683 O1 SVA 8 SVA O2 O2 O -1 1 N N N N N N 73.082 38.728 42.265 -2.778 1.100 1.086 O2 SVA 9 SVA O3 O3 O -1 1 N N N N N N 75.630 38.025 43.663 -1.318 0.513 -1.685 O3 SVA 10 SVA O4 O4 O 0 1 N N N N N N 73.781 39.054 44.874 -1.356 -1.710 0.599 O4 SVA 11 SVA OXT OXT O 0 1 N Y N Y N Y 79.392 38.692 40.944 3.583 -1.544 0.467 OXT SVA 12 SVA H H H 0 1 N N N Y Y N 77.498 36.590 40.862 3.254 2.150 0.453 H SVA 13 SVA H2 HN2 H 0 1 N Y N Y Y N 76.053 37.086 41.598 2.292 1.918 -0.829 H2 SVA 14 SVA HA HA H 0 1 N N N Y N N 76.499 38.200 39.477 2.183 0.379 1.641 HA SVA 15 SVA HB2 1HB H 0 1 N N N N N N 76.791 40.098 41.965 0.758 0.127 -1.045 HB2 SVA 16 SVA HB3 2HB H 0 1 N N N N N N 76.182 40.568 40.481 0.737 -1.115 0.230 HB3 SVA 17 SVA HO4 HO4 H 0 1 N N N N N N 73.505 39.084 45.782 ? ? ? HO4 SVA 18 SVA HXT HXT H 0 1 N Y N Y N Y 80.273 38.970 40.723 4.302 -2.064 0.083 HXT SVA 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 SVA N CA SING N N 1 SVA N H SING N N 2 SVA N H2 SING N N 3 SVA CA CB SING N N 4 SVA CA C SING N N 5 SVA CA HA SING N N 6 SVA CB OG SING N N 7 SVA CB HB2 SING N N 8 SVA CB HB3 SING N N 9 SVA OG V SING N N 10 SVA C O DOUB N N 11 SVA C OXT SING N N 12 SVA V O1 SING N N 13 SVA V O2 SING N N 14 SVA V O3 SING N N 15 SVA V O4 SING N N 16 SVA O4 HO4 SING N N 17 SVA 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 SVA SMILES ACDLabs 10.04 "[O-][V]([O-])([O-])(O)OCC(N)C(=O)O" SVA SMILES_CANONICAL CACTVS 3.341 "N[C@@H](CO[V](O)([O-])([O-])[O-])C(O)=O" SVA SMILES CACTVS 3.341 "N[CH](CO[V](O)([O-])([O-])[O-])C(O)=O" SVA SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "C([C@@H](C(=O)O)N)O[V](O)([O-])([O-])[O-]" SVA SMILES "OpenEye OEToolkits" 1.5.0 "C(C(C(=O)O)N)O[V](O)([O-])([O-])[O-]" SVA InChI InChI 1.03 "InChI=1S/C3H6NO3.H2O.3O.V/c4-2(1-5)3(6)7;;;;;/h2H,1,4H2,(H,6,7);1H2;;;;/q-1;;3*-1;+2/p-1/t2-;;;;;/m0...../s1" SVA InChIKey InChI 1.03 SYKYEBJDHHGBFL-PUAMRSTPSA-M # 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 SVA "SYSTEMATIC NAME" ACDLabs 10.04 "For multi-component charged structures, a total zero charge is required!" SVA "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "[(2S)-2-amino-3-hydroxy-3-oxo-propoxy]-hydroxy-trioxido-vanadium" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site SVA "Create component" 1999-07-08 EBI SVA "Modify descriptor" 2011-06-04 RCSB SVA "Modify backbone" 2023-11-03 PDBE #