data_1CL # _chem_comp.id 1CL _chem_comp.name "FE(8)-S(7) CLUSTER, OXIDIZED" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Fe8 S7" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2011-11-22 _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 671.215 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1CL _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 3U7Q _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 1CL S1 S1 S -2 1 N N N N N N 20.871 11.353 58.583 20.985 11.120 58.593 S1 1CL 1 1CL FE1 FE1 FE ? 0 N N N N N N 19.528 10.070 60.086 19.532 10.132 60.049 FE1 1CL 2 1CL FE2 FE2 FE ? 0 N N N N N N 21.329 8.918 58.755 21.400 8.879 58.708 FE2 1CL 3 1CL FE3 FE3 FE ? 0 N N N N N N 18.904 7.635 58.862 19.004 7.836 58.903 FE3 1CL 4 1CL FE4 FE4 FE ? 0 N N N N N N 19.348 9.925 57.470 19.385 9.973 57.438 FE4 1CL 5 1CL FE5 FE5 FE ? 0 N N N N N N 21.149 11.743 54.811 21.071 11.822 54.583 FE5 1CL 6 1CL FE6 FE6 FE ? 0 N N N N N N 22.903 14.344 57.246 22.649 14.328 57.100 FE6 1CL 7 1CL FE7 FE7 FE ? 0 N N N N N N 23.823 12.463 55.395 23.677 12.419 55.597 FE7 1CL 8 1CL FE8 FE8 FE ? 0 N N N N N N 22.991 11.070 57.619 23.015 10.837 57.595 FE8 1CL 9 1CL S2A S2A S -2 1 N N N N N N 20.349 7.977 60.606 20.454 8.140 60.638 S2A 1CL 10 1CL S2B S2B S -2 1 N N N N N N 21.975 13.830 55.172 22.098 13.899 54.883 S2B 1CL 11 1CL S3A S3A S -2 1 N N N N N N 17.605 9.548 58.916 17.643 9.655 58.862 S3A 1CL 12 1CL S3B S3B S -2 1 N N N N N N 24.554 12.734 57.580 24.219 12.753 57.779 S3B 1CL 13 1CL S4A S4A S -2 1 N N N N N N 20.246 7.864 57.052 20.250 7.908 56.993 S4A 1CL 14 1CL S4B S4B S -2 1 N N N N N N 22.906 10.366 55.406 22.713 10.367 55.384 S4B 1CL 15 # 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 1CL S1 FE1 SING N N 1 Y N 1CL S1 FE2 SING N N 2 Y N 1CL S1 FE4 SING N N 3 Y N 1CL S1 FE8 SING N N 4 Y N 1CL FE1 S2A SING N N 5 Y N 1CL FE1 S3A SING N N 6 Y N 1CL FE2 S2A SING N N 7 Y N 1CL FE2 S4A SING N N 8 Y N 1CL FE3 S2A SING N N 9 Y N 1CL FE3 S3A SING N N 10 Y N 1CL FE3 S4A SING N N 11 Y N 1CL FE4 S3A SING N N 12 Y N 1CL FE4 S4A SING N N 13 Y N 1CL FE5 S2B SING N N 14 Y N 1CL FE5 S4B SING N N 15 Y N 1CL FE6 S2B SING N N 16 Y N 1CL FE6 S3B SING N N 17 Y N 1CL FE7 S2B SING N N 18 Y N 1CL FE7 S3B SING N N 19 Y N 1CL FE7 S4B SING N N 20 Y N 1CL FE8 S3B SING N N 21 Y N 1CL FE8 S4B SING N N 22 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 1CL InChI InChI 1.03 InChI=1S/8Fe.7S 1CL InChIKey InChI 1.03 JKVMXLBGZBULKV-UHFFFAOYSA-N 1CL SMILES_CANONICAL CACTVS 3.370 "[Fe]|1|2S|3[Fe]S|1[Fe]S|2[Fe]|3[S]45[Fe]|6S|7[Fe]|8S|6[Fe]4S|8[Fe]5|7" 1CL SMILES CACTVS 3.370 "[Fe]|1|2S|3[Fe]S|1[Fe]S|2[Fe]|3[S]45[Fe]|6S|7[Fe]|8S|6[Fe]4S|8[Fe]5|7" 1CL SMILES_CANONICAL "OpenEye OEToolkits" 1.7.6 "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58" 1CL SMILES "OpenEye OEToolkits" 1.7.6 "[S]12[Fe][S]3[Fe]1[S]([Fe]2)[Fe]3S45[Fe]6[S]7[Fe]4[S]8[Fe]7[S]6[Fe]58" # 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 1CL FE1 4 tetrahedral tetrahedral TET MetalCoord 1 1CL FE1 4 tetrahedron tetrahedral TET FindGeo 2 1CL FE2 4 tetrahedral tetrahedral TET MetalCoord 2 1CL FE2 4 tetrahedron tetrahedral TET FindGeo 3 1CL FE3 4 tetrahedral tetrahedral TET MetalCoord 3 1CL FE3 4 tetrahedron tetrahedral TET FindGeo 4 1CL FE4 4 tetrahedral tetrahedral TET MetalCoord 4 1CL FE4 4 tetrahedron tetrahedral TET FindGeo 5 1CL FE5 4 tetrahedral tetrahedral TET MetalCoord 5 1CL FE5 4 tetrahedron tetrahedral TET FindGeo 6 1CL FE6 4 tetrahedral tetrahedral TET MetalCoord 6 1CL FE6 4 tetrahedron tetrahedral TET FindGeo 7 1CL FE6 4 trigonal-pyramid "trigonal pyramidal" TPY MetalCoord 8 1CL FE7 4 tetrahedral tetrahedral TET MetalCoord 8 1CL FE7 4 tetrahedron tetrahedral TET FindGeo 9 1CL FE8 4 tetrahedral tetrahedral TET MetalCoord 9 1CL FE8 4 tetrahedron tetrahedral TET FindGeo # 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 1CL FE1 "@TET{Fe,S,S,S,S}" MetalCoord 2 2 1CL FE2 "@TET{Fe,S,S,S,S}" MetalCoord 3 3 1CL FE3 "@TET{Fe,S,S,S,S}" MetalCoord 4 4 1CL FE4 "@TET{Fe,S,S,S,S}" MetalCoord 5 5 1CL FE5 "@TET{Fe,N,S,S,S}" MetalCoord 6 5 1CL FE5 "@TET{Fe,S,S,S,S}" MetalCoord 7 6 1CL FE6 "@TET{Fe,O,S,S,S}" MetalCoord 8 6 1CL FE6 "@TET{Fe,S,S,S,S}" MetalCoord 9 7 1CL FE6 "@TPY{Fe,S,S,S,O}" MetalCoord 10 7 1CL FE6 "@TPY{Fe,O,S,S,S}" MetalCoord 11 8 1CL FE7 "@TET{Fe,S,S,S,S}" MetalCoord 12 9 1CL FE8 "@TET{Fe,S,S,S,S}" MetalCoord # 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 1CL CYS None "Metal coordination" "Any position" FE1 SG ? ? "Amino-acid side chain" 2 1CL CYS None "Metal coordination" "Any position" FE2 SG ? ? "Amino-acid side chain" 3 1CL CYS None "Metal coordination" "Any position" FE3 SG ? ? "Amino-acid side chain" 4 1CL CYS None "Metal coordination" "Any position" FE4 SG ? ? "Amino-acid side chain" 5 1CL CYS None "Metal coordination" "Any position" FE5 N ? ? "Amino-acid backbone" 6 1CL CYS None "Metal coordination" "Any position" FE5 SG ? ? "Amino-acid side chain" 7 1CL CYS None "Metal coordination" "Any position" FE6 SG ? ? "Amino-acid side chain" 8 1CL CYS None "Metal coordination" "Any position" FE7 SG ? ? "Amino-acid side chain" 9 1CL CYS None "Metal coordination" "Any position" FE8 SG ? ? "Amino-acid side chain" 10 1CL SER None "Metal coordination" "Any position" FE6 OG ? ? "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 1CL "Create component" 2011-11-22 RCSB 1CL "Other modification" 2011-11-28 RCSB 1CL "Other modification" 2026-07-17 RCSB 1CL "Other modification" 2026-07-31 RCSB 1CL "Other modification" 2026-09-16 RCSB #