data_FES # _chem_comp.id FES _chem_comp.name "FE2/S2 (INORGANIC) CLUSTER" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe2 S2" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 1999-07-08 _chem_comp.pdbx_modified_date 2026-09-01 _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 175.820 _chem_comp.one_letter_code ? _chem_comp.three_letter_code FES _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details MetalCoord _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 1CZP _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _chem_comp.pdbx_comp_type "metal-containing ligand" _chem_comp.pdbx_pcm Y # 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 FES FE1 FE1 FE ? 0 N N N N N N 16.237 5.409 27.398 16.261 5.432 27.415 FE1 FES 1 FES FE2 FE2 FE ? 0 N N N N N N 16.361 2.666 27.488 16.389 2.655 27.482 FE2 FES 2 FES S1 S1 S -2 1 N N N N N N 17.422 4.079 28.829 17.506 4.057 28.891 S1 FES 3 FES S2 S2 S -2 1 N N N N N N 15.380 3.919 25.972 15.277 3.875 25.924 S2 FES 4 # 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 FES FE1 S1 SING N N 1 Y N FES FE1 S2 SING N N 2 Y N FES FE2 S1 SING N N 3 Y N FES FE2 S2 SING N N 4 Y 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 FES SMILES ACDLabs 10.04 "[Fe]1S[Fe]S1" FES SMILES_CANONICAL CACTVS 3.341 "S1[Fe]S[Fe]1" FES SMILES CACTVS 3.341 "S1[Fe]S[Fe]1" FES SMILES_CANONICAL "OpenEye OEToolkits" 1.5.0 "S1[Fe]S[Fe]1" FES SMILES "OpenEye OEToolkits" 1.5.0 "S1[Fe]S[Fe]1" FES InChI InChI 1.03 InChI=1S/2Fe.2S FES InChIKey InChI 1.03 NIXDOXVAJZFRNF-UHFFFAOYSA-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 FES "SYSTEMATIC NAME" ACDLabs 10.04 di-mu-sulfidediiron FES "SYSTEMATIC NAME" "OpenEye OEToolkits" 1.5.0 "1,3-dithia-2$l^{2},4$l^{2}-diferracyclobutane" # 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 _pdbx_chem_comp_atom_coordination.representative_entry_id 1 FES FE1 4 tetrahedron tetrahedral TET FindGeo 6LK1 1 FES FE1 4 tetrahedral tetrahedral TET MetalCoord 6LK1 2 FES FE2 4 tetrahedron tetrahedral TET FindGeo 6LK1 2 FES FE2 4 tetrahedral tetrahedral TET MetalCoord 6LK1 # 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 _pdbx_chem_comp_atom_coordination_sphere.representative_entry_id 1 1 FES FE1 "@TET{Fe,S,S,S,S}" MetalCoord 6LK1 2 1 FES FE1 "@TET{Fe,N,S,S,S}" MetalCoord 3TBN 3 1 FES FE1 "@TET{Fe,N,N,S,S}" MetalCoord 3DQY 4 1 FES FE1 "@TET{Fe,O,S,S,S}" MetalCoord 6HSD 5 1 FES FE1 "@TET{Fe,C,N,S,S}" MetalCoord 5AEU 6 1 FES FE1 "@TET{Fe,C,S,S,S}" MetalCoord 7Q4W 7 2 FES FE2 "@TET{Fe,S,S,S,S}" MetalCoord 6LK1 8 2 FES FE2 "@TET{Fe,O,S,S,S}" MetalCoord 1M2D 9 2 FES FE2 "@TET{Fe,N,N,S,S}" MetalCoord 2NWF 10 2 FES FE2 "@TET{Fe,N,S,S,S}" MetalCoord 4EZF 11 2 FES FE2 "@TET{Fe,C,N,S,S}" MetalCoord 7SZE # 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.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 _pdbx_chem_comp_pcm.position 1 FES ALA None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 2 FES ARG None "Metal coordination" "Any position" FE1 NH2 ? ? "Amino-acid side chain" 3 FES ARG None "Metal coordination" "Any position" FE1 NH1 ? ? "Amino-acid side chain" 4 FES ARG None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 5 FES ARG None "Metal coordination" "Any position" FE2 NH2 ? ? "Amino-acid side chain" 6 FES ASN None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 7 FES ASP None "Metal coordination" "Any position" FE1 OD2 ? ? "Amino-acid side chain" 8 FES ASP None "Metal coordination" "Any position" FE1 OD1 ? ? "Amino-acid side chain" 9 FES ASP None "Metal coordination" "Any position" FE2 OD1 ? ? "Amino-acid side chain" 10 FES ASP None "Metal coordination" "Any position" FE2 OD2 ? ? "Amino-acid side chain" 11 FES CYS None "Metal coordination" "Any position" FE1 SG ? ? "Amino-acid side chain" 12 FES CYS None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 13 FES CYS None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 14 FES CYS None "Metal coordination" "Any position" FE2 SG ? ? "Amino-acid side chain" 15 FES CYS None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" 16 FES CYS None "Metal coordination" "Any position" FE2 O ? ? "Amino-acid backbone" 17 FES GLU None "Metal coordination" "Any position" FE1 OE2 ? ? "Amino-acid side chain" 18 FES GLU None "Metal coordination" "Any position" FE1 OE1 ? ? "Amino-acid side chain" 19 FES GLU None "Metal coordination" "Any position" FE2 OE2 ? ? "Amino-acid side chain" 20 FES GLU None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" 21 FES GLY None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 22 FES GLY None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 23 FES GLY None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" 24 FES HIS None "Metal coordination" "Any position" FE1 ND1 ? ? "Amino-acid side chain" 25 FES HIS None "Metal coordination" "Any position" FE1 NE2 ? ? "Amino-acid side chain" 26 FES HIS None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 27 FES HIS None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 28 FES HIS None "Metal coordination" "Any position" FE2 ND1 ? ? "Amino-acid side chain" 29 FES HIS None "Metal coordination" "Any position" FE2 NE2 ? ? "Amino-acid side chain" 30 FES HIS None "Metal coordination" "Any position" FE2 O ? ? "Amino-acid backbone" 31 FES HIS None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" 32 FES ILE None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" 33 FES LEU None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 34 FES MET None "Metal coordination" "Any position" FE1 SD ? ? "Amino-acid side chain" 35 FES PHE None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 36 FES PRO None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 37 FES PRO None "Metal coordination" "Any position" FE2 O ? ? "Amino-acid backbone" 38 FES SER None "Metal coordination" "Any position" FE1 OG ? ? "Amino-acid side chain" 39 FES SER None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 40 FES SER None "Metal coordination" "Any position" FE2 OG ? ? "Amino-acid side chain" 41 FES THR None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 42 FES THR None "Metal coordination" "Any position" FE1 OG1 ? ? "Amino-acid side chain" 43 FES THR None "Metal coordination" "Any position" FE2 OG1 ? ? "Amino-acid side chain" 44 FES TYR None "Metal coordination" "Any position" FE1 OH ? ? "Amino-acid side chain" 45 FES VAL None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site FES "Create component" 1999-07-08 RCSB FES "Modify descriptor" 2011-06-04 RCSB FES "Other modification" 2026-07-17 RCSB FES "Other modification" 2026-07-31 RCSB FES "Other modification" 2026-09-01 RCSB #