data_CMH # _chem_comp.id CMH _chem_comp.name "S-(METHYLMERCURY)-L-CYSTEINE" _chem_comp.type "L-PEPTIDE LINKING" _chem_comp.pdbx_type ATOMP _chem_comp.formula "C4 H9 Hg N O2 S" _chem_comp.mon_nstd_parent_comp_id CYS _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2004-10-29 _chem_comp.pdbx_modified_date 2026-09-16 _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 335.775 _chem_comp.one_letter_code C _chem_comp.three_letter_code CMH _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag Y _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1WB1 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 CMH N N N 0 1 N N N Y Y N 10.104 -31.294 -31.754 -1.383 0.199 1.511 N CMH 1 CMH CA CA C 0 1 N N R N Y N 10.138 -30.050 -31.002 -0.397 -0.063 0.452 CA CMH 2 CMH C C C 0 1 N N N N Y Y 11.219 -29.068 -31.456 1.005 -0.236 1.030 C CMH 3 CMH O O O 0 1 N N N N Y Y 12.350 -29.442 -31.755 1.460 0.488 1.889 O CMH 4 CMH CB CB C 0 1 N N N N N N 10.325 -30.390 -29.535 -0.397 1.038 -0.609 CB CMH 5 CMH SG SG S -1 1 N N N N N N 9.507 -31.958 -29.114 -1.935 1.041 -1.550 SG CMH 6 CMH OXT OXT O 0 1 N Y N N Y Y ? ? ? 1.649 -1.250 0.489 OXT CMH 7 CMH HG HG HG ? 0 N N N N N N 7.430 -31.649 -30.140 -1.540 -0.156 -3.534 HG CMH 8 CMH CM CM C -1 1 N N N N N N 5.563 -31.606 -31.111 -1.152 -1.219 -5.279 CM CMH 9 CMH H HN1 H 0 1 N N N Y Y N 9.375 -31.879 -31.399 -2.227 0.278 1.178 H CMH 10 CMH H2 HN2 H 0 1 N Y N Y Y N 9.932 -31.096 -32.719 -1.177 0.951 1.979 H2 CMH 11 CMH HA HA H 0 1 N N N N Y N 9.165 -29.548 -31.110 -0.653 -0.906 0.010 HA CMH 12 CMH HB2 HBC1 H 0 1 N N N N N N 11.400 -30.478 -29.321 0.347 0.899 -1.221 HB2 CMH 13 CMH HB3 HBC2 H 0 1 N N N N N N 9.894 -29.585 -28.922 -0.289 1.903 -0.177 HB3 CMH 14 CMH HXT HXT H 0 1 N Y N N Y Y 0.671 0.610 -0.282 2.452 -1.341 0.829 HXT CMH 15 CMH HM1 HM1 H 0 1 N N N N N N 5.169 -30.579 -31.104 -1.968 -1.464 -5.688 HM1 CMH 16 CMH HM2 HM2 H 0 1 N N N N N N 5.682 -31.946 -32.150 -0.659 -1.998 -5.070 HM2 CMH 17 CMH HM3 HM3 H 0 1 N N N N N N 4.861 -32.271 -30.586 -0.652 -0.679 -5.871 HM3 CMH 18 # 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 _chem_comp_bond.pdbx_metal_coordination_flag _chem_comp_bond.pdbx_metal_pi_flag CMH N CA SING N N 1 N N CMH N H SING N N 2 N N CMH N H2 SING N N 3 N N CMH CA C SING N N 4 N N CMH CA CB SING N N 5 N N CMH CA HA SING N N 6 N N CMH C O DOUB N N 7 N N CMH C OXT SING N N 8 N N CMH OXT HXT SING N N 9 N N CMH CB SG SING N N 10 N N CMH CB HB2 SING N N 11 N N CMH CB HB3 SING N N 12 N N CMH SG HG SING N N 13 Y N CMH CM HG SING N N 14 Y N CMH CM HM1 SING N N 15 N N CMH CM HM2 SING N N 16 N N CMH CM HM3 SING N N 17 N N # 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 CMH SMILES ACDLabs 14.52 "O=C(O)C(N)CS[Hg]C" CMH InChI InChI 1.06 "InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/p-1/t2-;;/m0../s1" CMH InChIKey InChI 1.06 OMYFBIZVJYGJJA-JIZZDEOASA-M CMH SMILES_CANONICAL CACTVS 3.385 "C[Hg]SC[C@H](N)C(O)=O" CMH SMILES CACTVS 3.385 "C[Hg]SC[CH](N)C(O)=O" CMH SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C[Hg]SC[C@@H](C(=O)O)N" CMH SMILES "OpenEye OEToolkits" 3.1.0.0 "C[Hg]SCC(C(=O)O)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 CMH "SYSTEMATIC NAME" ACDLabs 14.52 "methyl[3-(sulfido-kappaS)-L-alanine]mercury" CMH "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]sulfanyl-methyl-mercury" # loop_ _pdbx_chem_comp_pcm.pcm_id _pdbx_chem_comp_pcm.comp_id _pdbx_chem_comp_pcm.modified_residue_id _pdbx_chem_comp_pcm.type _pdbx_chem_comp_pcm.category _pdbx_chem_comp_pcm.position _pdbx_chem_comp_pcm.polypeptide_position _pdbx_chem_comp_pcm.comp_id_linking_atom _pdbx_chem_comp_pcm.modified_residue_id_linking_atom _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession 1 CMH GLU None "Metal coordination" "Amino-acid backbone" "Any position" HG O ? ? 2 CMH GLY None "Metal coordination" "Amino-acid backbone" "Any position" HG O ? ? 3 CMH CYS None "Non-standard residue" "Amino-acid side chain" "Any position" ? ? ? ? # loop_ _pdbx_chem_comp_atom_coordination.geometry_id _pdbx_chem_comp_atom_coordination.comp_id _pdbx_chem_comp_atom_coordination.atom_id _pdbx_chem_comp_atom_coordination.number _pdbx_chem_comp_atom_coordination.geometry_calculated _pdbx_chem_comp_atom_coordination.geometry_generic _pdbx_chem_comp_atom_coordination.geometry_abbr _pdbx_chem_comp_atom_coordination.provenance 1 CMH HG 2 linear linear LIN MetalCoord 2 CMH HG 3 t-shape "t shape" TSH MetalCoord # loop_ _pdbx_chem_comp_atom_coordination_sphere.id _pdbx_chem_comp_atom_coordination_sphere.geometry_id _pdbx_chem_comp_atom_coordination_sphere.comp_id _pdbx_chem_comp_atom_coordination_sphere.atom_id _pdbx_chem_comp_atom_coordination_sphere.descriptor _pdbx_chem_comp_atom_coordination_sphere.provenance 1 1 CMH HG "@LIN{Hg,C,S}" MetalCoord 2 2 CMH HG "@TSH{Hg,C,S,N}" MetalCoord 3 2 CMH HG "@TSH{Hg,C,S,O}" MetalCoord 4 2 CMH HG "@TSH{Hg,C,S,C}" MetalCoord # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site CMH "Create component" 2004-10-29 EBI CMH "Modify descriptor" 2011-06-04 RCSB CMH "Modify backbone" 2023-11-03 PDBE CMH "Modify PCM" 2024-09-27 PDBE CMH "Modify subcomponent list" 2026-05-19 RCSB CMH "Modify PCM" 2026-06-17 RCSB CMH "Other modification" 2026-07-17 RCSB CMH "Other modification" 2026-07-28 RCSB CMH "Other modification" 2026-07-31 RCSB CMH "Other modification" 2026-09-01 RCSB CMH "Other modification" 2026-09-16 RCSB #