data_SF4 # _chem_comp.id SF4 _chem_comp.name "IRON/SULFUR 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 1999-07-08 _chem_comp.pdbx_modified_date 2026-07-31 _chem_comp.pdbx_ambiguous_flag Y _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces FS4 _chem_comp.formula_weight 351.640 _chem_comp.one_letter_code ? _chem_comp.three_letter_code SF4 _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 ? _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 SF4 FE1 FE1 FE ? 0 N N N N N N 40.971 -0.019 22.669 40.988 0.074 22.637 FE1 SF4 1 SF4 FE2 FE2 FE ? 0 N N N N N N 39.556 2.319 22.804 39.644 2.319 22.749 FE2 SF4 2 SF4 FE3 FE3 FE ? 0 N N N N N N 42.077 2.161 23.861 42.036 2.170 23.811 FE3 SF4 3 SF4 FE4 FE4 FE ? 0 N N N N N N 41.784 2.135 21.145 41.755 2.132 21.208 FE4 SF4 4 SF4 S1 S1 S -2 1 N N N N N N 41.280 3.945 22.608 41.267 3.911 22.551 S1 SF4 5 SF4 S2 S2 S -2 1 N N N N N N 43.172 0.784 22.346 43.144 0.781 22.394 S2 SF4 6 SF4 S3 S3 S -2 1 N N N N N N 39.722 0.875 20.827 39.806 0.980 20.921 S3 SF4 7 SF4 S4 S4 S -2 1 N N N N N N 40.141 1.060 24.575 40.200 1.034 24.551 S4 SF4 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 SF4 FE1 S2 SING N N 1 Y N SF4 FE1 S3 SING N N 2 Y N SF4 FE1 S4 SING N N 3 Y N SF4 FE2 S1 SING N N 4 Y N SF4 FE2 S3 SING N N 5 Y N SF4 FE2 S4 SING N N 6 Y N SF4 FE3 S1 SING N N 7 Y N SF4 FE3 S2 SING N N 8 Y N SF4 FE3 S4 SING N N 9 Y N SF4 FE4 S1 SING N N 10 Y N SF4 FE4 S2 SING N N 11 Y N SF4 FE4 S3 SING N N 12 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 SF4 InChI InChI 1.06 InChI=1S/4Fe.4S SF4 InChIKey InChI 1.06 LJBDFODJNLIPKO-UHFFFAOYSA-N SF4 SMILES_CANONICAL CACTVS 3.385 "S1[Fe]S[Fe]1.S2[Fe]S[Fe]2" SF4 SMILES CACTVS 3.385 "S1[Fe]S[Fe]1.S2[Fe]S[Fe]2" SF4 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45" SF4 SMILES "OpenEye OEToolkits" 2.0.7 "[S]12[Fe]3[S]4[Fe]1[S]5[Fe]2[S]3[Fe]45" # 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 SF4 FE1 4 tetrahedron tetrahedral TET FindGeo 5D8V 1 SF4 FE1 4 tetrahedral tetrahedral TET MetalCoord 5D8V 2 SF4 FE2 4 tetrahedron tetrahedral TET FindGeo 5D8V 2 SF4 FE2 4 tetrahedral tetrahedral TET MetalCoord 5D8V 3 SF4 FE3 4 tetrahedron tetrahedral TET FindGeo 5D8V 3 SF4 FE3 4 tetrahedral tetrahedral TET MetalCoord 5D8V 4 SF4 FE4 4 tetrahedron tetrahedral TET FindGeo 5D8V 4 SF4 FE4 4 tetrahedral tetrahedral TET MetalCoord 5D8V # 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 SF4 FE1 "@TET{Fe,S,S,S,S}" MetalCoord 5D8V 2 1 SF4 FE1 "@TET{Fe,N,S,S,S}" MetalCoord 4U9H 3 1 SF4 FE1 "@TET{Fe,O,S,S,S}" MetalCoord 5JCA 4 1 SF4 FE1 "@TET{Fe,C,S,S,S}" MetalCoord 8UGJ 5 2 SF4 FE2 "@TET{Fe,S,S,S,S}" MetalCoord 5D8V 6 2 SF4 FE2 "@TET{Fe,N,S,S,S}" MetalCoord 5JSK 7 2 SF4 FE2 "@TET{Fe,O,S,S,S}" MetalCoord 4S39 8 2 SF4 FE2 "@TET{Fe,C,S,S,S}" MetalCoord 3C8F 9 2 SF4 FE2 "@TET{Fe,Cl,S,S,S}" MetalCoord 8CP4 10 3 SF4 FE3 "@TET{Fe,S,S,S,S}" MetalCoord 5D8V 11 3 SF4 FE3 "@TET{Fe,N,S,S,S}" MetalCoord 6N59 12 3 SF4 FE3 "@TET{Fe,O,S,S,S}" MetalCoord 3URK 13 3 SF4 FE3 "@TET{Fe,Cl,S,S,S}" MetalCoord 7P4M 14 3 SF4 FE3 "@TET{Fe,C,S,S,S}" MetalCoord 4H4C 15 4 SF4 FE4 "@TET{Fe,S,S,S,S}" MetalCoord 5D8V 16 4 SF4 FE4 "@TET{Fe,N,S,S,S}" MetalCoord 3AYX 17 4 SF4 FE4 "@TET{Fe,Cl,S,S,S}" MetalCoord 4S28 18 4 SF4 FE4 "@TET{Fe,O,S,S,S}" MetalCoord 5KTT 19 4 SF4 FE4 "@TET{Fe,C,S,S,S}" MetalCoord 8X9E # 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 SF4 ABA None "Metal coordination" "Any position" FE4 N ? ? "Amino-acid backbone" 2 SF4 ALA None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 3 SF4 ARG None "Metal coordination" "Any position" FE1 NH2 ? ? "Amino-acid side chain" 4 SF4 ARG None "Metal coordination" "Any position" FE2 NH1 ? ? "Amino-acid side chain" 5 SF4 ARG None "Metal coordination" "Any position" FE2 NH2 ? ? "Amino-acid side chain" 6 SF4 ARG None "Metal coordination" "Any position" FE3 NH1 ? ? "Amino-acid side chain" 7 SF4 ARG None "Metal coordination" "Any position" FE4 O ? ? "Amino-acid backbone" 8 SF4 ASN None "Metal coordination" "Any position" FE4 OD1 ? ? "Amino-acid side chain" 9 SF4 ASN None "Metal coordination" "Any position" FE4 ND2 ? ? "Amino-acid side chain" 10 SF4 ASP None "Metal coordination" "Any position" FE1 OD2 ? ? "Amino-acid side chain" 11 SF4 ASP None "Metal coordination" "Any position" FE1 OD1 ? ? "Amino-acid side chain" 12 SF4 ASP None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 13 SF4 ASP None "Metal coordination" "Any position" FE2 OD1 ? ? "Amino-acid side chain" 14 SF4 ASP None "Metal coordination" "Any position" FE2 OD2 ? ? "Amino-acid side chain" 15 SF4 ASP None "Metal coordination" "Any position" FE3 OD2 ? ? "Amino-acid side chain" 16 SF4 ASP None "Metal coordination" "Any position" FE3 OD1 ? ? "Amino-acid side chain" 17 SF4 ASP None "Metal coordination" "Any position" FE4 OD1 ? ? "Amino-acid side chain" 18 SF4 ASP None "Metal coordination" "Any position" FE4 OD2 ? ? "Amino-acid side chain" 19 SF4 CYS None "Metal coordination" "Any position" FE1 SG ? ? "Amino-acid side chain" 20 SF4 CYS None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 21 SF4 CYS None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 22 SF4 CYS None "Metal coordination" "Any position" FE1 CB ? ? "Amino-acid side chain" 23 SF4 CYS None "Metal coordination" "Any position" FE2 SG ? ? "Amino-acid side chain" 24 SF4 CYS None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" 25 SF4 CYS None "Metal coordination" "Any position" FE2 O ? ? "Amino-acid backbone" 26 SF4 CYS None "Metal coordination" "Any position" FE2 CB ? ? "Amino-acid side chain" 27 SF4 CYS None "Metal coordination" "Any position" FE3 SG ? ? "Amino-acid side chain" 28 SF4 CYS None "Metal coordination" "Any position" FE3 O ? ? "Amino-acid backbone" 29 SF4 CYS None "Metal coordination" "Any position" FE3 N ? ? "Amino-acid backbone" 30 SF4 CYS None "Metal coordination" "Any position" FE4 SG ? ? "Amino-acid side chain" 31 SF4 CYS None "Metal coordination" "Any position" FE4 O ? ? "Amino-acid backbone" 32 SF4 CYS None "Metal coordination" "Any position" FE4 N ? ? "Amino-acid backbone" 33 SF4 GLN None "Metal coordination" "Any position" FE1 OE1 ? ? "Amino-acid side chain" 34 SF4 GLN None "Metal coordination" "Any position" FE1 NE2 ? ? "Amino-acid side chain" 35 SF4 GLN None "Metal coordination" "Any position" FE3 OE1 ? ? "Amino-acid side chain" 36 SF4 GLN None "Metal coordination" "Any position" FE3 NE2 ? ? "Amino-acid side chain" 37 SF4 GLN None "Metal coordination" "Any position" FE3 O ? ? "Amino-acid backbone" 38 SF4 GLU None "Metal coordination" "Any position" FE1 OE1 ? ? "Amino-acid side chain" 39 SF4 GLU None "Metal coordination" "Any position" FE1 OE2 ? ? "Amino-acid side chain" 40 SF4 GLU None "Metal coordination" "Any position" FE2 OE1 ? ? "Amino-acid side chain" 41 SF4 GLU None "Metal coordination" "Any position" FE2 OE2 ? ? "Amino-acid side chain" 42 SF4 GLU None "Metal coordination" "Any position" FE3 OE2 ? ? "Amino-acid side chain" 43 SF4 GLU None "Metal coordination" "Any position" FE3 OE1 ? ? "Amino-acid side chain" 44 SF4 GLU None "Metal coordination" "Any position" FE4 OE1 ? ? "Amino-acid side chain" 45 SF4 GLU None "Metal coordination" "Any position" FE4 OE2 ? ? "Amino-acid side chain" 46 SF4 GLY None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 47 SF4 GLY None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" 48 SF4 GLY None "Metal coordination" "Any position" FE3 O ? ? "Amino-acid backbone" 49 SF4 GLY None "Metal coordination" "Any position" FE3 OXT ? ? "Amino-acid backbone" 50 SF4 GLY None "Metal coordination" "Any position" FE3 N ? ? "Amino-acid backbone" 51 SF4 GLY None "Metal coordination" "Any position" FE4 O ? ? "Amino-acid backbone" 52 SF4 GLY None "Metal coordination" "Any position" FE4 N ? ? "Amino-acid backbone" 53 SF4 HIS None "Metal coordination" "Any position" FE1 ND1 ? ? "Amino-acid side chain" 54 SF4 HIS None "Metal coordination" "Any position" FE1 NE2 ? ? "Amino-acid side chain" 55 SF4 HIS None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 56 SF4 HIS None "Metal coordination" "Any position" FE2 ND1 ? ? "Amino-acid side chain" 57 SF4 HIS None "Metal coordination" "Any position" FE2 NE2 ? ? "Amino-acid side chain" 58 SF4 HIS None "Metal coordination" "Any position" FE3 NE2 ? ? "Amino-acid side chain" 59 SF4 HIS None "Metal coordination" "Any position" FE3 ND1 ? ? "Amino-acid side chain" 60 SF4 HIS None "Metal coordination" "Any position" FE4 ND1 ? ? "Amino-acid side chain" 61 SF4 HIS None "Metal coordination" "Any position" FE4 NE2 ? ? "Amino-acid side chain" 62 SF4 ILE None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 63 SF4 ILE None "Metal coordination" "Any position" FE2 O ? ? "Amino-acid backbone" 64 SF4 ILE None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" 65 SF4 ILE None "Metal coordination" "Any position" FE3 N ? ? "Amino-acid backbone" 66 SF4 LEU None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 67 SF4 LEU None "Metal coordination" "Any position" FE2 O ? ? "Amino-acid backbone" 68 SF4 LEU None "Metal coordination" "Any position" FE3 O ? ? "Amino-acid backbone" 69 SF4 LEU None "Metal coordination" "Any position" FE4 O ? ? "Amino-acid backbone" 70 SF4 LYS None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 71 SF4 LYS None "Metal coordination" "Any position" FE2 NZ ? ? "Amino-acid side chain" 72 SF4 LYS None "Metal coordination" "Any position" FE3 NZ ? ? "Amino-acid side chain" 73 SF4 LYS None "Metal coordination" "Any position" FE4 NZ ? ? "Amino-acid side chain" 74 SF4 LYS None "Metal coordination" "Any position" FE4 N ? ? "Amino-acid backbone" 75 SF4 MET None "Metal coordination" "Any position" FE1 SD ? ? "Amino-acid side chain" 76 SF4 MET None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 77 SF4 MET None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 78 SF4 MET None "Metal coordination" "Any position" FE1 OXT ? ? "Amino-acid backbone" 79 SF4 MET None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" 80 SF4 MET None "Metal coordination" "Any position" FE2 SD ? ? "Amino-acid side chain" 81 SF4 MET None "Metal coordination" "Any position" FE2 OXT ? ? "Amino-acid backbone" 82 SF4 MET None "Metal coordination" "Any position" FE2 O ? ? "Amino-acid backbone" 83 SF4 MET None "Metal coordination" "Any position" FE3 N ? ? "Amino-acid backbone" 84 SF4 MET None "Metal coordination" "Any position" FE3 SD ? ? "Amino-acid side chain" 85 SF4 MET None "Metal coordination" "Any position" FE3 OXT ? ? "Amino-acid backbone" 86 SF4 MET None "Metal coordination" "Any position" FE3 O ? ? "Amino-acid backbone" 87 SF4 MET None "Metal coordination" "Any position" FE4 N ? ? "Amino-acid backbone" 88 SF4 MET None "Metal coordination" "Any position" FE4 OXT ? ? "Amino-acid backbone" 89 SF4 MET None "Metal coordination" "Any position" FE4 O ? ? "Amino-acid backbone" 90 SF4 MET None "Metal coordination" "Any position" FE4 SD ? ? "Amino-acid side chain" 91 SF4 PHE None "Metal coordination" "Any position" FE1 N ? ? "Amino-acid backbone" 92 SF4 PHE None "Metal coordination" "Any position" FE3 O ? ? "Amino-acid backbone" 93 SF4 PHE None "Metal coordination" "Any position" FE4 O ? ? "Amino-acid backbone" 94 SF4 PRO None "Metal coordination" "Any position" FE4 O ? ? "Amino-acid backbone" 95 SF4 SER None "Metal coordination" "Any position" FE1 OG ? ? "Amino-acid side chain" 96 SF4 SER None "Metal coordination" "Any position" FE2 OG ? ? "Amino-acid side chain" 97 SF4 SER None "Metal coordination" "Any position" FE3 OG ? ? "Amino-acid side chain" 98 SF4 SER None "Metal coordination" "Any position" FE3 O ? ? "Amino-acid backbone" 99 SF4 SER None "Metal coordination" "Any position" FE4 OG ? ? "Amino-acid side chain" 100 SF4 SER None "Metal coordination" "Any position" FE4 O ? ? "Amino-acid backbone" 101 SF4 SER None "Metal coordination" "Any position" FE4 N ? ? "Amino-acid backbone" 102 SF4 THR None "Metal coordination" "Any position" FE1 OG1 ? ? "Amino-acid side chain" 103 SF4 THR None "Metal coordination" "Any position" FE1 O ? ? "Amino-acid backbone" 104 SF4 THR None "Metal coordination" "Any position" FE2 N ? ? "Amino-acid backbone" 105 SF4 THR None "Metal coordination" "Any position" FE3 O ? ? "Amino-acid backbone" 106 SF4 THR None "Metal coordination" "Any position" FE4 OG1 ? ? "Amino-acid side chain" 107 SF4 TYR None "Metal coordination" "Any position" FE1 OH ? ? "Amino-acid side chain" 108 SF4 TYR None "Metal coordination" "Any position" FE2 OH ? ? "Amino-acid side chain" 109 SF4 TYR None "Metal coordination" "Any position" FE3 OH ? ? "Amino-acid side chain" 110 SF4 UNK None "Metal coordination" "Any position" FE2 CA ? ? "Amino-acid backbone" 111 SF4 UNK None "Metal coordination" "Any position" FE3 N ? ? "Amino-acid backbone" 112 SF4 VAL None "Metal coordination" "Any position" FE4 O ? ? "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 SF4 "Create component" 1999-07-08 EBI SF4 "Modify descriptor" 2023-09-23 RCSB SF4 "Other modification" 2026-07-17 RCSB SF4 "Other modification" 2026-07-31 RCSB #