data_FNE # _chem_comp.id FNE _chem_comp.name "(MU-SULPHIDO)-BIS(MU-CYS,S)-[TRICARBONYLIRON-DI-(CYS,S)NICKEL(II)](FE-NI)" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C3 Fe Ni O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2000-06-21 _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 230.634 _chem_comp.one_letter_code ? _chem_comp.three_letter_code ? _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 1E3D _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI _chem_comp.pdbx_pcm Y _chem_comp.pdbx_comp_type "metal-containing ligand" # 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_n_terminal_atom_flag _chem_comp_atom.pdbx_backbone_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 FNE NI NI NI ? 0 N N N N N N 28.952 47.577 4.461 -1.754 -2.017 1.600 NI FNE 1 FNE FE FE FE ? 0 N N N N N N 26.039 47.154 4.841 -0.383 -0.517 -0.690 FE FNE 2 FNE C1 C1 C -1 1 N N N N N N 24.949 45.925 5.686 -0.175 0.706 0.629 C1 FNE 3 FNE C2 C2 C -1 1 N N N N N N 24.982 48.575 5.420 -1.086 0.697 -1.834 C2 FNE 4 FNE C3 C3 C -1 1 N N N N N N 25.087 47.044 3.285 1.299 -0.264 -1.308 C3 FNE 5 FNE O1 O1 O 1 1 N N N N N N 23.998 45.476 6.048 -0.036 1.529 1.517 O1 FNE 6 FNE O2 O2 O 1 1 N N N N N N 24.314 49.485 5.364 -1.561 1.515 -2.604 O2 FNE 7 FNE O3 O3 O 1 1 N N N N N N 24.822 46.959 2.192 2.433 -0.094 -1.724 O3 FNE 8 FNE S4 S4 S -2 1 N N N N N N 27.411 48.677 3.968 0.278 -2.272 0.692 S4 FNE 9 # 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 FNE NI S4 SING N N 1 Y N FNE FE C1 SING N N 2 Y N FNE FE C2 SING N N 3 Y N FNE FE C3 SING N N 4 Y N FNE FE S4 SING N N 5 Y N FNE C1 O1 TRIP N N 6 N N FNE C2 O2 TRIP N N 7 N N FNE C3 O3 TRIP N N 8 N 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 FNE SMILES ACDLabs 14.52 "[O+]#C[Fe](C#[O+])(C#[O+])S[Ni]" FNE InChI InChI 1.06 InChI=1S/3CO.Fe.Ni.S/c3*1-2;;;/q3*+1;;; FNE InChIKey InChI 1.06 BJXJGAOWKTUSMY-UHFFFAOYSA-N FNE SMILES_CANONICAL CACTVS 3.385 "[Ni]S[Fe@@](C#[O+])(C#[O+])C#[O+]" FNE SMILES CACTVS 3.385 "[Ni]S[Fe](C#[O+])(C#[O+])C#[O+]" FNE SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "C(#[O+])[Fe](C#[O+])(C#[O+])S[Ni]" FNE SMILES "OpenEye OEToolkits" 3.1.0.0 "C(#[O+])[Fe](C#[O+])(C#[O+])S[Ni]" # 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 FNE "SYSTEMATIC NAME" ACDLabs 14.52 "For multi-component charged structures, a total zero charge is required!" FNE "SYSTEMATIC NAME" "OpenEye OEToolkits" 3.1.0.0 "nickeliosulfanyl-tris(oxidaniumylidynemethyl)iron" # 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 FNE FE 6 octahedron octahedral OCT FindGeo 1 FNE FE 6 octahedral octahedral OCT MetalCoord 2 FNE FE 5 "square pyramid" "square pyramidal" SPY FindGeo 2 FNE FE 5 square-pyramid "square pyramidal" SQP MetalCoord 3 FNE NI 5 trigonal-bipyramid "trigonal bipyramidal" TBP MetalCoord # 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 FNE FE "@OCT{Fe,C,C,S,S,C,S}" MetalCoord 2 2 FNE FE "@SQP{Fe,C,C,S,S,C}" MetalCoord 3 3 FNE NI "@TBP{Ni,C,S,S,S,S}" MetalCoord 4 3 FNE NI "@TBP{Ni,S,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 FNE CYS None "Metal coordination" "Any position" FE SG ? ? "Amino-acid side chain" 2 FNE CYS None "Metal coordination" "Any position" NI SG ? ? "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 FNE "Create component" 2000-06-21 EBI FNE "Modify descriptor" 2023-09-23 RCSB FNE "Other modification" 2026-07-08 RCSB FNE "Other modification" 2026-07-17 RCSB FNE "Other modification" 2026-07-31 RCSB FNE "Other modification" 2026-09-16 RCSB #