data_FUQ # _chem_comp.id FUQ _chem_comp.name "Mo5 Cluster" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "Mo5 O25" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge ? _chem_comp.pdbx_initial_date 2018-07-30 _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 879.685 _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 6GX4 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site RCSB _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 FUQ O11 O1 O -2 1 N N N N N N 42.153 30.475 22.115 42.441 30.591 22.671 O11 FUQ 1 FUQ O12 O2 O -2 1 N N N N N N 42.856 33.007 22.049 42.730 32.749 22.000 O12 FUQ 2 FUQ O13 O3 O -2 1 N N N N N N 43.310 31.228 20.063 43.105 31.089 20.308 O13 FUQ 3 FUQ O14 O4 O -2 1 N N N N N N 44.005 31.810 23.730 44.169 31.994 23.384 O14 FUQ 4 FUQ O15 O5 O -2 1 N N N N N N 45.031 32.322 21.281 44.893 32.451 21.276 O15 FUQ 5 FUQ O21 O6 O -2 1 N N N N N N 46.825 27.537 23.687 46.505 27.609 23.637 O21 FUQ 6 FUQ O22 O7 O -2 1 N N N N N N 44.567 28.902 24.440 44.550 29.001 24.355 O22 FUQ 7 FUQ O23 O8 O -2 1 N N N N N N 44.231 27.502 22.732 44.608 27.733 22.317 O23 FUQ 8 FUQ O24 O9 O -2 1 N N N N N N 46.487 30.158 23.889 46.398 30.030 24.032 O24 FUQ 9 FUQ O25 O10 O -2 1 N N N N N N 44.850 30.039 22.045 44.815 30.091 22.085 O25 FUQ 10 FUQ O31 O11 O -2 1 N N N N N N 50.092 28.978 20.277 49.945 28.904 20.499 O31 FUQ 11 FUQ O32 O12 O -2 1 N N N N N N 48.537 27.360 21.548 48.670 27.496 21.505 O32 FUQ 12 FUQ O33 O13 O -2 1 N N N N N N 49.281 29.459 23.044 49.114 29.399 22.779 O33 FUQ 13 FUQ O34 O14 O -2 1 N N N N N N 47.476 28.703 19.816 47.706 28.569 19.822 O34 FUQ 14 FUQ O35 O15 O -2 1 N N N N N N 46.927 29.317 21.940 46.875 29.043 21.903 O35 FUQ 15 FUQ O41 O16 O -2 1 N N N N N N 44.513 34.979 20.838 44.531 34.830 20.710 O41 FUQ 16 FUQ O42 O17 O -2 1 N N N N N N 46.811 34.863 19.676 46.556 35.044 19.886 O42 FUQ 17 FUQ O43 O18 O -2 1 N N N N N N 46.573 33.877 22.031 46.587 33.945 21.857 O43 FUQ 18 FUQ O44 O19 O -2 1 N N N N N N 45.038 32.951 18.696 45.190 33.240 18.861 O44 FUQ 19 FUQ O45 O20 O -2 1 N N N N N N 47.052 32.561 20.156 47.122 32.780 20.002 O45 FUQ 20 FUQ O51 O21 O -2 1 N N N N N N 49.030 33.779 18.810 49.067 33.604 18.961 O51 FUQ 21 FUQ O52 O22 O -2 1 N N N N N N 50.306 31.487 19.521 50.100 31.541 18.992 O52 FUQ 22 FUQ O53 O23 O -2 1 N N N N N N 49.098 33.155 21.185 49.329 32.961 20.987 O53 FUQ 23 FUQ O54 O24 O -2 1 N N N N N N 47.853 31.443 18.050 47.851 31.618 18.261 O54 FUQ 24 FUQ O55 O25 O -2 1 N N N N N N 48.305 30.827 20.751 48.433 30.764 20.679 O55 FUQ 25 FUQ MO1 MO1 MO ? 0 N N N N N N 43.758 31.345 21.904 43.719 31.373 21.867 MO1 FUQ 26 FUQ MO2 MO2 MO ? 0 N N N N N N 45.616 28.778 22.910 45.604 28.914 23.024 MO2 FUQ 27 FUQ MO3 MO3 MO ? 0 N N N N N N 48.523 29.211 21.317 48.436 29.159 21.239 MO3 FUQ 28 FUQ MO4 MO4 MO ? 0 N N N N N N 45.726 33.600 20.346 45.728 33.659 20.418 MO4 FUQ 29 FUQ MO5 MO5 MO ? 0 N N N N N N 48.612 32.130 19.659 48.653 32.118 19.674 MO5 FUQ 30 # 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 FUQ O54 MO5 SING N N 1 Y N FUQ O44 MO4 SING N N 2 Y N FUQ O51 MO5 SING N N 3 Y N FUQ O52 MO5 SING N N 4 Y N FUQ MO5 O45 SING N N 5 Y N FUQ MO5 O55 SING N N 6 Y N FUQ MO5 O53 SING N N 7 Y N FUQ O42 MO4 SING N N 8 Y N FUQ O34 MO3 SING N N 9 Y N FUQ O13 MO1 SING N N 10 Y N FUQ O45 MO4 SING N N 11 Y N FUQ O31 MO3 SING N N 12 Y N FUQ MO4 O41 SING N N 13 Y N FUQ MO4 O15 SING N N 14 Y N FUQ MO4 O43 SING N N 15 Y N FUQ O55 MO3 SING N N 16 Y N FUQ O15 MO1 SING N N 17 Y N FUQ MO3 O32 SING N N 18 Y N FUQ MO3 O35 SING N N 19 Y N FUQ MO3 O33 SING N N 20 Y N FUQ MO1 O25 SING N N 21 Y N FUQ MO1 O12 SING N N 22 Y N FUQ MO1 O11 SING N N 23 Y N FUQ MO1 O14 SING N N 24 Y N FUQ O35 MO2 SING N N 25 Y N FUQ O25 MO2 SING N N 26 Y N FUQ O23 MO2 SING N N 27 Y N FUQ MO2 O21 SING N N 28 Y N FUQ MO2 O24 SING N N 29 Y N FUQ MO2 O22 SING N N 30 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 FUQ InChI InChI 1.06 InChI=1S/5Mo.20H2O.5O/h;;;;;20*1H2;;;;;/q5*+4;;;;;;;;;;;;;;;;;;;;;;;;;/p-20 FUQ InChIKey InChI 1.06 KKTGFJKWMBVMER-UHFFFAOYSA-A FUQ SMILES_CANONICAL CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]O[Mo]O[Mo]O[Mo]1" FUQ SMILES CACTVS 3.385 "O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O1[Mo]O[Mo]O[Mo]O[Mo]O[Mo]1" FUQ SMILES_CANONICAL "OpenEye OEToolkits" 3.1.0.0 "[O][Mo]1(O[Mo](O[Mo](O[Mo](O[Mo](O1)([O])([O])([O])[O])([O])([O])([O])[O])([O])([O])([O])[O])([O])([O])([O])[O])([O])([O])[O]" FUQ SMILES "OpenEye OEToolkits" 3.1.0.0 "[O][Mo]1(O[Mo](O[Mo](O[Mo](O[Mo](O1)([O])([O])([O])[O])([O])([O])([O])[O])([O])([O])([O])[O])([O])([O])([O])[O])([O])([O])[O]" # _pdbx_chem_comp_identifier.comp_id FUQ _pdbx_chem_comp_identifier.type "SYSTEMATIC NAME" _pdbx_chem_comp_identifier.program "OpenEye OEToolkits" _pdbx_chem_comp_identifier.program_version 3.1.0.0 _pdbx_chem_comp_identifier.identifier "2,2,2,2,4,4,4,4,6,6,6,6,8,8,8,8,10,10,10,10-icosakis($l^{1}-oxidanyl)-1,3,5,7,9-pentaoxa-2$l^{6},4$l^{6},6$l^{6},8$l^{6},10$l^{6}-pentamolybdacyclodecane" # 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 FUQ MO1 6 octahedron octahedral OCT FindGeo 6H74 1 FUQ MO1 6 octahedral octahedral OCT MetalCoord 6H74 2 FUQ MO2 6 octahedral octahedral OCT MetalCoord 6H74 3 FUQ MO2 6 "pentagonal bipyramid with a vacancy (equatorial)" "pentagonal bipyramidal with equatorial vacancy" PVP FindGeo 6H74 4 FUQ MO3 6 octahedron octahedral OCT FindGeo 6H74 4 FUQ MO3 6 octahedral octahedral OCT MetalCoord 6H74 5 FUQ MO3 5 square-pyramid "square pyramidal" SQP MetalCoord 6H74 6 FUQ MO4 6 octahedron octahedral OCT FindGeo 6H74 6 FUQ MO4 6 octahedral octahedral OCT MetalCoord 6H74 7 FUQ MO5 6 octahedron octahedral OCT FindGeo 6H74 7 FUQ MO5 6 octahedral octahedral OCT MetalCoord 6H74 # 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 FUQ MO1 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 6H74 2 2 FUQ MO2 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 6H74 3 4 FUQ MO3 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 6H74 4 5 FUQ MO3 "@SQP{Mo,O,O,O,O,O}" MetalCoord 6H74 5 6 FUQ MO4 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 6H74 6 7 FUQ MO5 "@OCT{Mo,O,O,O,O,O,O}" MetalCoord 6H74 # _pdbx_chem_comp_pcm.pcm_id 1 _pdbx_chem_comp_pcm.comp_id FUQ _pdbx_chem_comp_pcm.modified_residue_id ASP _pdbx_chem_comp_pcm.type None _pdbx_chem_comp_pcm.category "Metal coordination" _pdbx_chem_comp_pcm.polypeptide_position "Any position" _pdbx_chem_comp_pcm.comp_id_linking_atom MO3 _pdbx_chem_comp_pcm.modified_residue_id_linking_atom OD2 _pdbx_chem_comp_pcm.uniprot_specific_ptm_accession ? _pdbx_chem_comp_pcm.uniprot_generic_ptm_accession ? _pdbx_chem_comp_pcm.position "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 FUQ "Create component" 2018-07-30 RCSB FUQ "Initial release" 2018-11-14 RCSB FUQ "Other modification" 2026-07-08 RCSB FUQ "Other modification" 2026-07-17 RCSB FUQ "Other modification" 2026-07-31 RCSB #