data_CLF # _chem_comp.id CLF _chem_comp.name "FE(8)-S(7) CLUSTER" _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 1999-07-08 _chem_comp.pdbx_modified_date 2026-09-16 _chem_comp.pdbx_ambiguous_flag Y _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 CLF _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 1QGU _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 CLF FE1 FE1 FE ? 0 N N N N N N 104.798 -12.323 32.528 104.763 -12.102 32.426 FE1 CLF 1 CLF FE2 FE2 FE ? 0 N N N N N N 102.595 -12.949 31.542 102.434 -12.866 31.506 FE2 CLF 2 CLF FE3 FE3 FE ? 0 N N N N N N 103.157 -14.014 34.020 103.293 -13.772 33.809 FE3 CLF 3 CLF FE4 FE4 FE ? 0 N N N N N N 102.697 -11.421 33.595 102.563 -11.268 33.579 FE4 CLF 4 CLF S1 S1 S -2 1 N N N N N N 103.469 -10.618 31.479 103.221 -10.724 31.463 S1 CLF 5 CLF S2A S2A S -2 1 N N N N N N 104.222 -14.506 32.015 104.240 -14.217 31.782 S2A CLF 6 CLF S4A S4A S -2 1 N N N N N N 101.183 -13.094 33.318 101.165 -13.062 33.392 S4A CLF 7 CLF S3A S3A S -2 1 N N N N N N 104.453 -12.163 34.766 104.413 -11.997 34.678 S3A CLF 8 CLF FE5 FE5 FE ? 0 N N N N N N 101.387 -9.448 31.907 101.353 -9.530 32.003 FE5 CLF 9 CLF FE6 FE6 FE ? 0 N N N N N N 102.971 -8.599 30.085 103.105 -8.837 30.185 FE6 CLF 10 CLF FE7 FE7 FE ? 0 N N N N N N 100.182 -8.502 29.545 100.543 -8.606 29.689 FE7 CLF 11 CLF FE8 FE8 FE ? 0 N N N N N N 101.626 -10.807 29.823 101.638 -10.980 29.839 FE8 CLF 12 CLF S2B S2B S -2 1 N N N N N N 101.403 -7.261 31.140 101.696 -7.412 31.255 S2B CLF 13 CLF S3B S3B S -2 1 N N N N N N 101.870 -9.190 28.086 102.081 -9.433 28.235 S3B CLF 14 CLF S4B S4B S -2 1 N N N N N N 99.672 -10.434 30.829 99.638 -10.398 30.773 S4B CLF 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 CLF FE1 S1 SING N N 1 Y N CLF FE1 S2A SING N N 2 Y N CLF FE1 S3A SING N N 3 Y N CLF FE2 S1 SING N N 4 Y N CLF FE2 S2A SING N N 5 Y N CLF FE2 S4A SING N N 6 Y N CLF FE3 S2A SING N N 7 Y N CLF FE3 S4A SING N N 8 Y N CLF FE3 S3A SING N N 9 Y N CLF FE4 S1 SING N N 10 Y N CLF FE4 S4A SING N N 11 Y N CLF FE4 S3A SING N N 12 Y N CLF S1 FE5 SING N N 13 Y N CLF S1 FE6 SING N N 14 Y N CLF S1 FE8 SING N N 15 Y N CLF FE5 S2B SING N N 16 Y N CLF FE5 S4B SING N N 17 Y N CLF FE6 S2B SING N N 18 Y N CLF FE6 S3B SING N N 19 Y N CLF FE7 S2B SING N N 20 Y N CLF FE7 S3B SING N N 21 Y N CLF FE7 S4B SING N N 22 Y N CLF FE8 S3B SING N N 23 Y N CLF FE8 S4B SING N N 24 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 CLF InChI InChI 1.06 InChI=1S/8Fe.7S CLF InChIKey InChI 1.06 JKVMXLBGZBULKV-UHFFFAOYSA-N CLF SMILES_CANONICAL CACTVS 3.385 "S1[Fe]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3S[Fe]4" CLF SMILES CACTVS 3.385 "S1[Fe]S[Fe]2S[Fe][S]234([Fe]1)[Fe]S[Fe]S[Fe]3S[Fe]4" CLF SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1S567([Fe]2[S]3[Fe]45)[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71" CLF SMILES "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1S567([Fe]2[S]3[Fe]45)[Fe]8[S]9[Fe]6[S]1[Fe]9[S]8[Fe]71" # 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 CLF FE1 4 tetrahedral tetrahedral TET MetalCoord 1 CLF FE1 4 tetrahedron tetrahedral TET FindGeo 2 CLF FE2 4 tetrahedral tetrahedral TET MetalCoord 2 CLF FE2 4 tetrahedron tetrahedral TET FindGeo 3 CLF FE3 4 tetrahedral tetrahedral TET MetalCoord 3 CLF FE3 4 tetrahedron tetrahedral TET FindGeo 4 CLF FE4 4 tetrahedral tetrahedral TET MetalCoord 4 CLF FE4 4 tetrahedron tetrahedral TET FindGeo 5 CLF FE5 4 tetrahedral tetrahedral TET MetalCoord 5 CLF FE5 4 tetrahedron tetrahedral TET FindGeo 6 CLF FE6 4 tetrahedral tetrahedral TET MetalCoord 6 CLF FE6 4 tetrahedron tetrahedral TET FindGeo 7 CLF FE7 4 tetrahedral tetrahedral TET MetalCoord 7 CLF FE7 4 tetrahedron tetrahedral TET FindGeo 8 CLF FE8 4 tetrahedral tetrahedral TET MetalCoord 8 CLF 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 CLF FE1 "@TET{Fe,S,S,S,S}" MetalCoord 2 1 CLF FE1 "@TET{Fe,N,S,S,S}" MetalCoord 3 2 CLF FE2 "@TET{Fe,S,S,S,S}" MetalCoord 4 3 CLF FE3 "@TET{Fe,S,S,S,S}" MetalCoord 5 4 CLF FE4 "@TET{Fe,S,S,S,S}" MetalCoord 6 5 CLF FE5 "@TET{Fe,S,S,S,S}" MetalCoord 7 5 CLF FE5 "@TET{Fe,N,S,S,S}" MetalCoord 8 5 CLF FE5 "@TET{Fe,C,S,S,S}" MetalCoord 9 6 CLF FE6 "@TET{Fe,S,S,S,S}" MetalCoord 10 6 CLF FE6 "@TET{Fe,O,S,S,S}" MetalCoord 11 7 CLF FE7 "@TET{Fe,S,S,S,S}" MetalCoord 12 8 CLF FE8 "@TET{Fe,S,S,S,S}" MetalCoord 13 8 CLF FE8 "@TET{Fe,O,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 CLF CYS None "Metal coordination" "Any position" FE1 SG ? ? "Amino-acid side chain" 2 CLF CYS None "Metal coordination" "Any position" FE2 SG ? ? "Amino-acid side chain" 3 CLF CYS None "Metal coordination" "Any position" FE3 SG ? ? "Amino-acid side chain" 4 CLF CYS None "Metal coordination" "Any position" FE4 SG ? ? "Amino-acid side chain" 5 CLF CYS None "Metal coordination" "Any position" FE5 SG ? ? "Amino-acid side chain" 6 CLF CYS None "Metal coordination" "Any position" FE5 N ? ? "Amino-acid backbone" 7 CLF CYS None "Metal coordination" "Any position" FE6 SG ? ? "Amino-acid side chain" 8 CLF CYS None "Metal coordination" "Any position" FE7 SG ? ? "Amino-acid side chain" 9 CLF CYS None "Metal coordination" "Any position" FE8 SG ? ? "Amino-acid side chain" 10 CLF CYS None "Metal coordination" "Any position" FE6 N ? ? "Amino-acid backbone" 11 CLF HIS None "Metal coordination" "Any position" FE1 NE2 ? ? "Amino-acid side chain" 12 CLF SER None "Metal coordination" "Any position" FE6 OG ? ? "Amino-acid side chain" 13 CLF SER None "Metal coordination" "Any position" FE7 OG ? ? "Amino-acid side chain" 14 CLF SER None "Metal coordination" "Any position" FE3 OG ? ? "Amino-acid side chain" 15 CLF THR None "Metal coordination" "Any position" FE1 OG1 ? ? "Amino-acid side chain" 16 CLF TYR None "Metal coordination" "Any position" FE8 OH ? ? "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 CLF "Create component" 1999-07-08 RCSB CLF "Modify descriptor" 2023-09-23 RCSB CLF "Other modification" 2026-07-17 RCSB CLF "Other modification" 2026-07-31 RCSB CLF "Modify PCM" 2026-08-14 RCSB CLF "Other modification" 2026-09-01 RCSB CLF "Other modification" 2026-09-16 RCSB #