data_9S8 # _chem_comp.id 9S8 _chem_comp.name "Non-cubane [4Fe-4S]-cluster" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe4 S4" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2017-07-06 _chem_comp.pdbx_modified_date 2026-07-31 _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 351.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 9S8 _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 5ODC _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _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 9S8 S1 S1 S -2 1 N N N N N N 152.511 117.796 0.638 152.870 118.686 0.927 S1 9S8 1 9S8 FE2 FE1 FE ? 0 N N N N N N 150.706 116.644 0.522 151.248 117.126 0.615 FE2 9S8 2 9S8 S3 S2 S -2 1 N N N N N N 152.431 115.513 -0.365 152.476 115.510 -0.383 S3 9S8 3 9S8 FE4 FE2 FE ? 0 N N N N N N 153.690 117.204 -1.033 153.345 117.593 -1.135 FE4 9S8 4 9S8 S5 S3 S -2 1 N N N N N N 155.083 117.908 0.583 154.703 117.007 0.679 S5 9S8 5 9S8 FE6 FE3 FE ? 0 N N N N N N 155.999 119.630 -0.488 155.588 118.877 -0.279 FE6 9S8 6 9S8 S7 S4 S -2 1 N N N N N N 154.267 119.176 -1.631 154.212 119.606 -1.931 S7 9S8 7 9S8 FE9 FE4 FE ? 0 N N N N N N 152.613 119.709 -0.349 152.373 120.296 -0.680 FE9 9S8 8 # 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 9S8 S1 FE2 SING N N 1 Y N 9S8 S1 FE4 SING N N 2 Y N 9S8 S1 FE9 SING N N 3 Y N 9S8 FE2 S3 SING N N 4 Y N 9S8 S3 FE4 SING N N 5 Y N 9S8 FE4 S5 SING N N 6 Y N 9S8 FE4 S7 SING N N 7 Y N 9S8 S5 FE6 SING N N 8 Y N 9S8 FE6 S7 SING N N 9 Y N 9S8 S7 FE9 SING N N 10 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 9S8 InChI InChI 1.03 InChI=1S/4Fe.4S 9S8 InChIKey InChI 1.03 LJBDFODJNLIPKO-UHFFFAOYSA-N 9S8 SMILES_CANONICAL CACTVS 3.385 "S1[Fe]S[Fe]S[Fe]S[Fe]1" 9S8 SMILES CACTVS 3.385 "S1[Fe]S[Fe]S[Fe]S[Fe]1" 9S8 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "S1[Fe][S]2[Fe]13S[Fe][S]3[Fe]2" 9S8 SMILES "OpenEye OEToolkits" 2.0.6 "S1[Fe][S]2[Fe]13S[Fe][S]3[Fe]2" # _pdbx_chem_comp_identifier.comp_id 9S8 _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 2.0.6 _pdbx_chem_comp_identifier.identifier "2,4$l^{3},6$l^{3},8-tetrathia-1$l^{4},3$l^{2},5$l^{2},7$l^{2}-tetraferratricyclo[4.2.0.0^{1,4}]octane" # 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 9S8 FE2 4 tetrahedron tetrahedral TET FindGeo 8RWN 1 9S8 FE2 4 tetrahedral tetrahedral TET MetalCoord 8RWN 2 9S8 FE2 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 5ODQ 2 9S8 FE2 4 "trigonal bipyramid with a vacancy (axial)" "trigonal pyramidal" BVA FindGeo 7BKE 3 9S8 FE4 4 tetrahedron tetrahedral TET FindGeo 8RWN 3 9S8 FE4 4 tetrahedral tetrahedral TET MetalCoord 8RWN 4 9S8 FE4 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 5ODQ 5 9S8 FE6 4 tetrahedron tetrahedral TET FindGeo 8RWN 5 9S8 FE6 4 tetrahedral tetrahedral TET MetalCoord 8RWN 6 9S8 FE6 5 trigonal-bipyramid "trigonal bipyramidal" TBP MetalCoord 5ODR 7 9S8 FE6 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 5ODQ 8 9S8 FE9 4 tetrahedral tetrahedral TET MetalCoord 8RWN 8 9S8 FE9 4 tetrahedron tetrahedral TET FindGeo 5ODR 9 9S8 FE9 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 8RWN 9 9S8 FE9 4 "trigonal bipyramid with a vacancy (axial)" "trigonal pyramidal" BVA FindGeo 5ODH # 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 9S8 FE2 "@TET{Fe,S,S,S,S}" MetalCoord 8RWN 2 2 9S8 FE2 "@TPY{Fe,S,S,S,S}" MetalCoord 5ODQ 3 2 9S8 FE2 "@TPY{Fe,N,S,S,S}" MetalCoord 9OJN 4 3 9S8 FE4 "@TET{Fe,S,S,S,S}" MetalCoord 8RWN 5 4 9S8 FE4 "@TPY{Fe,S,S,S,S}" MetalCoord 5ODQ 6 5 9S8 FE6 "@TET{Fe,S,S,S,S}" MetalCoord 8RWN 7 6 9S8 FE6 "@TBP{Fe,S,S,S,S,S}" MetalCoord 5ODR 8 7 9S8 FE6 "@TPY{Fe,S,S,S,S}" MetalCoord 5ODQ 9 8 9S8 FE9 "@TET{Fe,S,S,S,S}" MetalCoord 8RWN 10 9 9S8 FE9 "@TPY{Fe,S,S,S,S}" MetalCoord 8RWN # 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 9S8 CYS None "Metal coordination" "Any position" FE2 SG ? ? "Amino-acid side chain" 2 9S8 CYS None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" 3 9S8 CYS None "Metal coordination" "Any position" FE6 SG ? ? "Amino-acid side chain" 4 9S8 CYS None "Metal coordination" "Any position" FE9 SG ? ? "Amino-acid side chain" 5 9S8 HIS None "Metal coordination" "Any position" FE2 NE2 ? ? "Amino-acid side chain" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 9S8 "Create component" 2017-07-06 EBI 9S8 "Initial release" 2017-08-30 RCSB 9S8 "Other modification" 2026-07-17 RCSB 9S8 "Other modification" 2026-07-31 RCSB #