data_PSH # _chem_comp.id PSH _chem_comp.name 1-thiophosphono-L-histidine _chem_comp.type "L-peptide linking" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C6 H10 N3 O4 P S" _chem_comp.mon_nstd_parent_comp_id HIS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2007-09-28 _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 251.200 _chem_comp.one_letter_code H _chem_comp.three_letter_code PSH _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 2R7C _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 PSH N N N 0 1 N N N Y Y N -17.262 32.887 20.981 -2.883 1.560 -0.446 N PSH 1 PSH CA CA C 0 1 N N S Y N N -18.332 32.312 20.165 -3.178 0.124 -0.347 CA PSH 2 PSH CB CB C 0 1 N N N N N N -19.612 33.141 20.305 -2.171 -0.540 0.595 CB PSH 3 PSH CG CG C 0 1 Y N N N N N -19.355 34.606 19.864 -0.791 -0.457 -0.005 CG PSH 4 PSH CD2 CD2 C 0 1 Y N N N N N -19.287 35.157 18.626 0.299 0.064 0.588 CD2 PSH 5 PSH ND1 ND1 N 0 1 Y N N N N N -19.122 35.633 20.756 -0.433 -0.893 -1.222 ND1 PSH 6 PSH CE1 CE1 C 0 1 Y N N N N N -18.920 36.754 20.079 0.837 -0.658 -1.407 CE1 PSH 7 PSH NE2 NE2 N 0 1 Y N N N N N -19.012 36.487 18.785 1.332 -0.061 -0.301 NE2 PSH 8 PSH C C C 0 1 N N N Y N Y -17.881 32.285 18.703 -4.572 -0.066 0.192 C PSH 9 PSH O O O 0 1 N N N Y N Y -16.860 32.853 18.357 -5.114 0.829 0.797 O PSH 10 PSH P P P 0 1 N N R N N N -18.685 38.106 17.866 2.882 0.420 -0.067 P PSH 11 PSH S S S 0 1 N N N N N N -17.152 39.320 18.688 3.991 -1.166 0.799 S PSH 12 PSH O1 O1 O 0 1 N N N N N N -20.064 38.956 17.848 2.906 1.692 0.919 O1 PSH 13 PSH O2 O2 O 0 1 N N N N N N -18.267 37.673 16.370 3.486 0.792 -1.366 O2 PSH 14 PSH OXT OXT O 0 1 N Y N Y N Y -18.632 31.602 17.853 -5.212 -1.230 0.001 OXT PSH 15 PSH H HN1 H 0 1 N N N Y Y N -16.446 33.018 20.418 -3.493 2.010 -1.112 HN1 PSH 16 PSH H2 HN2 H 0 1 N Y N Y Y N -17.559 33.769 21.347 -2.944 2.004 0.458 HN2 PSH 17 PSH HA HA H 0 1 N N N Y N N -18.544 31.288 20.507 -3.105 -0.330 -1.335 HA PSH 18 PSH HB1 HB1 H 0 1 N N N N N N -19.936 33.131 21.356 -2.181 -0.027 1.556 HB1 PSH 19 PSH HB2 HB2 H 0 1 N N N N N N -20.393 32.706 19.664 -2.443 -1.586 0.738 HB2 PSH 20 PSH HD2 HD2 H 0 1 N N N N N N -19.425 34.640 17.688 0.350 0.497 1.576 HD2 PSH 21 PSH HE1 HE1 H 0 1 N N N N N N -18.715 37.723 20.510 1.400 -0.903 -2.296 HE1 PSH 22 PSH HXT HXT H 0 1 N Y N Y N Y -18.245 31.641 16.986 -6.105 -1.306 0.366 HXT PSH 23 PSH HS HS H 0 1 N N N N N N -16.259 39.568 17.776 3.341 -1.395 1.954 HS PSH 24 PSH HO1 HO1 H 0 1 N N N N N N -20.346 39.122 18.740 3.793 2.031 1.103 HO1 PSH 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 PSH O2 P DOUB N N 1 PSH O1 P SING N N 2 PSH OXT C SING N N 3 PSH P S SING N N 4 PSH P NE2 SING N N 5 PSH O C DOUB N N 6 PSH CD2 NE2 SING Y N 7 PSH CD2 CG DOUB Y N 8 PSH C CA SING N N 9 PSH NE2 CE1 SING Y N 10 PSH CG CB SING N N 11 PSH CG ND1 SING Y N 12 PSH CE1 ND1 DOUB Y N 13 PSH CA CB SING N N 14 PSH CA N SING N N 15 PSH N H SING N N 16 PSH N H2 SING N N 17 PSH CA HA SING N N 18 PSH CB HB1 SING N N 19 PSH CB HB2 SING N N 20 PSH CD2 HD2 SING N N 21 PSH CE1 HE1 SING N N 22 PSH OXT HXT SING N N 23 PSH S HS SING N N 24 PSH O1 HO1 SING N N 25 # 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 PSH SMILES ACDLabs 10.04 "O=C(O)C(N)Cc1ncn(c1)P(=O)(S)O" PSH SMILES_CANONICAL CACTVS 3.341 "N[C@@H](Cc1cn(cn1)[P@@](O)(S)=O)C(O)=O" PSH SMILES CACTVS 3.341 "N[CH](Cc1cn(cn1)[P](O)(S)=O)C(O)=O" PSH SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "c1c(ncn1[P@@](=O)(O)S)C[C@@H](C(=O)O)N" PSH SMILES "OpenEye OEToolkits" 1.5.0 "c1c(ncn1P(=O)(O)S)CC(C(=O)O)N" PSH InChI InChI 1.03 "InChI=1S/C6H10N3O4PS/c7-5(6(10)11)1-4-2-9(3-8-4)14(12,13)15/h2-3,5H,1,7H2,(H,10,11)(H2,12,13,15)/t5-/m0/s1" PSH InChIKey InChI 1.03 CGXKMFUQMXYWIF-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 PSH "SYSTEMATIC NAME" ACDLabs 10.04 1-thiophosphono-L-histidine PSH "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "(2S)-2-amino-3-[1-(hydroxy-sulfanyl-phosphoryl)imidazol-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 PSH "Create component" 2007-09-28 EBI PSH "Modify aromatic_flag" 2011-06-04 RCSB PSH "Modify descriptor" 2011-06-04 RCSB PSH "Modify backbone" 2023-11-03 PDBE #