data_KK5 # _chem_comp.id KK5 _chem_comp.name "Zn-substituted alpha-Keggin" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "O39 P W11 Zn" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2019-05-29 _chem_comp.pdbx_modified_date 2019-09-13 _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 2742.599 _chem_comp.one_letter_code ? _chem_comp.three_letter_code KK5 _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 6RUW _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site PDBE # # 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.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 KK5 O40 O1 O 0 1 N N N 32.643 55.540 25.379 32.643 55.540 25.379 O40 KK5 1 KK5 O41 O2 O 0 1 N N N 30.659 56.250 27.349 30.659 56.250 27.349 O41 KK5 2 KK5 O42 O3 O 0 1 N N N 29.792 54.578 29.665 29.792 54.578 29.665 O42 KK5 3 KK5 O43 O4 O 0 1 N N N 30.580 57.387 24.960 30.580 57.387 24.960 O43 KK5 4 KK5 O44 O5 O 0 1 N N N 28.260 56.751 28.353 28.260 56.751 28.353 O44 KK5 5 KK5 O45 O6 O 0 1 N N N 29.312 57.024 30.782 29.312 57.024 30.782 O45 KK5 6 KK5 O46 O7 O 0 1 N N N 33.119 58.233 25.267 33.119 58.233 25.267 O46 KK5 7 KK5 O47 O8 O 0 1 N N N 31.432 59.928 24.367 31.432 59.928 24.367 O47 KK5 8 KK5 O48 O9 O 0 1 N N N 28.869 59.037 23.624 28.869 59.037 23.624 O48 KK5 9 KK5 O49 O10 O 0 1 N N N 28.631 58.394 26.350 28.631 58.394 26.350 O49 KK5 10 KK5 O50 O11 O 0 1 N N N 26.097 58.120 27.598 26.097 58.120 27.598 O50 KK5 11 KK5 O51 O12 O 0 1 N N N 27.605 58.734 29.909 27.605 58.734 29.909 O51 KK5 12 KK5 O52 O13 O 0 1 N N N 28.330 58.733 32.706 28.330 58.733 32.706 O52 KK5 13 KK5 O53 O14 O 0 1 N N N 30.852 59.262 31.626 30.852 59.262 31.626 O53 KK5 14 KK5 O54 O15 O 0 1 N N N 32.899 60.442 33.127 32.899 60.442 33.127 O54 KK5 15 KK5 O55 O16 O 0 1 N N N 34.040 60.938 30.560 34.040 60.938 30.560 O55 KK5 16 KK5 O56 O17 O 0 1 N N N 36.045 61.451 28.655 36.045 61.451 28.655 O56 KK5 17 KK5 O57 O18 O 0 1 N N N 34.212 60.286 26.847 34.212 60.286 26.847 O57 KK5 18 KK5 O58 O19 O 0 1 N N N 34.071 60.698 24.174 34.071 60.698 24.174 O58 KK5 19 KK5 O59 O20 O 0 1 N N N 31.475 59.153 26.843 31.475 59.153 26.843 O59 KK5 20 KK5 O60 O21 O 0 1 N N N 29.988 58.678 28.891 29.988 58.678 28.891 O60 KK5 21 KK5 O61 O22 O 0 1 N N N 32.432 59.746 29.154 32.432 59.746 29.154 O61 KK5 22 KK5 O62 O23 O 0 1 N N N 30.613 61.135 28.250 30.613 61.135 28.250 O62 KK5 23 KK5 O63 O24 O 0 1 N N N 29.303 60.675 25.765 29.303 60.675 25.765 O63 KK5 24 KK5 O64 O25 O 0 1 N N N 27.826 60.368 27.814 27.826 60.368 27.814 O64 KK5 25 KK5 O65 O26 O 0 1 N N N 29.072 60.755 30.779 29.072 60.755 30.779 O65 KK5 26 KK5 O66 O27 O 0 1 N N N 31.523 61.667 30.997 31.523 61.667 30.997 O66 KK5 27 KK5 O67 O28 O 0 1 N N N 33.371 62.293 28.358 33.371 62.293 28.358 O67 KK5 28 KK5 O68 O29 O 0 1 N N N 32.383 61.792 26.015 32.383 61.792 26.015 O68 KK5 29 KK5 O69 O30 O 0 1 N N N 30.028 62.999 26.707 30.028 62.999 26.707 O69 KK5 30 KK5 O70 O31 O 0 1 N N N 27.315 62.710 26.367 27.315 62.710 26.367 O70 KK5 31 KK5 O71 O32 O 0 1 N N N 28.626 62.636 28.891 28.626 62.636 28.891 O71 KK5 32 KK5 O72 O33 O 0 1 N N N 29.488 63.415 31.432 29.488 63.415 31.432 O72 KK5 33 KK5 O73 O34 O 0 1 N N N 31.031 63.428 29.132 31.031 63.428 29.132 O73 KK5 34 KK5 O74 O35 O 0 1 N N N 32.466 64.457 26.953 32.466 64.457 26.953 O74 KK5 35 KK5 O75 O36 O 0 1 N N N 33.215 57.254 27.393 33.215 57.254 27.393 O75 KK5 36 KK5 O76 O37 O 0 1 N N N 31.552 56.713 29.710 31.552 56.713 29.710 O76 KK5 37 KK5 O77 O38 O 0 1 N N N 33.272 58.506 31.264 33.272 58.506 31.264 O77 KK5 38 KK5 O78 O39 O 0 1 N N N 34.847 59.059 29.025 34.847 59.059 29.025 O78 KK5 39 KK5 P2 P1 P 0 1 N N S 31.116 59.640 28.292 31.116 59.640 28.292 P2 KK5 40 KK5 W12 W1 W 0 1 N N N 32.057 56.893 26.199 32.057 56.893 26.199 W12 KK5 41 KK5 W13 W2 W 0 1 N N N 30.038 56.236 29.164 30.038 56.236 29.164 W13 KK5 42 KK5 W14 W3 W 0 1 N N N 29.851 59.005 25.062 29.851 59.005 25.062 W14 KK5 43 KK5 W15 W4 W 0 1 N N N 27.721 58.460 28.027 27.721 58.460 28.027 W15 KK5 44 KK5 W16 W5 W 0 1 N N N 29.082 58.932 31.176 29.082 58.932 31.176 W16 KK5 45 KK5 W17 W6 W 0 1 N N N 32.580 60.099 31.456 32.580 60.099 31.456 W17 KK5 46 KK5 W18 W7 W 0 1 N N N 34.516 60.672 28.702 34.516 60.672 28.702 W18 KK5 47 KK5 W19 W8 W 0 1 N N N 33.030 60.194 25.392 33.030 60.194 25.392 W19 KK5 48 KK5 W20 W9 W 0 1 N N N 28.612 61.895 27.177 28.612 61.895 27.177 W20 KK5 49 KK5 W21 W10 W 0 1 N N N 29.990 62.322 30.253 29.990 62.322 30.253 W21 KK5 50 KK5 W22 W11 W 0 1 N N N 31.881 62.996 27.472 31.881 62.996 27.472 W22 KK5 51 KK5 ZN1 ZN1 ZN 0 0 N N N 33.597 57.313 29.515 33.597 57.313 29.515 ZN1 KK5 52 # # 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 KK5 O40 W12 DOUB N N 1 KK5 O41 W12 SING N N 2 KK5 O41 W13 SING N N 3 KK5 O42 W13 DOUB N N 4 KK5 O43 W12 SING N N 5 KK5 O43 W14 SING N N 6 KK5 O44 W13 SING N N 7 KK5 O44 W15 SING N N 8 KK5 O45 W13 SING N N 9 KK5 O45 W16 SING N N 10 KK5 O46 W12 SING N N 11 KK5 O46 W19 SING N N 12 KK5 O47 W14 SING N N 13 KK5 O47 W19 SING N N 14 KK5 O48 W14 DOUB N N 15 KK5 O49 W14 SING N N 16 KK5 O49 W15 SING N N 17 KK5 O50 W15 DOUB N N 18 KK5 O51 W15 SING N N 19 KK5 O51 W16 SING N N 20 KK5 O52 W16 DOUB N N 21 KK5 O53 W16 SING N N 22 KK5 O53 W17 SING N N 23 KK5 O54 W17 DOUB N N 24 KK5 O55 W17 SING N N 25 KK5 O55 W18 SING N N 26 KK5 O56 W18 DOUB N N 27 KK5 O57 W18 SING N N 28 KK5 O57 W19 SING N N 29 KK5 O58 W19 DOUB N N 30 KK5 O59 P2 SING N N 31 KK5 O59 W12 SING N N 32 KK5 O59 W14 SING N N 33 KK5 O59 W19 SING N N 34 KK5 O60 P2 SING N N 35 KK5 O60 W13 SING N N 36 KK5 O60 W15 SING N N 37 KK5 O60 W16 SING N N 38 KK5 O61 P2 SING N N 39 KK5 O61 W17 SING N N 40 KK5 O61 W18 SING N N 41 KK5 O62 P2 DOUB N N 42 KK5 O62 W20 SING N N 43 KK5 O62 W21 DOUB N N 44 KK5 O62 W22 SING N N 45 KK5 O63 W14 SING N N 46 KK5 O63 W20 SING N N 47 KK5 O64 W15 SING N N 48 KK5 O64 W20 SING N N 49 KK5 O65 W16 SING N N 50 KK5 O65 W21 SING N N 51 KK5 O66 W17 SING N N 52 KK5 O66 W21 SING N N 53 KK5 O67 W18 SING N N 54 KK5 O67 W22 SING N N 55 KK5 O68 W19 SING N N 56 KK5 O68 W22 SING N N 57 KK5 O69 W20 SING N N 58 KK5 O69 W22 SING N N 59 KK5 O70 W20 DOUB N N 60 KK5 O71 W20 SING N N 61 KK5 O71 W21 DOUB N N 62 KK5 O72 W21 DOUB N N 63 KK5 O73 W21 SING N N 64 KK5 O73 W22 SING N N 65 KK5 O74 W22 DOUB N N 66 KK5 O75 W12 SING N N 67 KK5 O75 ZN1 SING N N 68 KK5 O76 W13 SING N N 69 KK5 O76 ZN1 SING N N 70 KK5 O77 W17 SING N N 71 KK5 O77 ZN1 SING N N 72 KK5 O78 W18 SING N N 73 KK5 O78 ZN1 SING N N 74 # # 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 KK5 InChI InChI 1.03 "InChI=1S/O4P.35O.11W.Zn/c1-5(2,3)4;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;" KK5 InChIKey InChI 1.03 BVCBSAVAGUJLPX-UHFFFAOYSA-N KK5 SMILES_CANONICAL CACTVS 3.385 "O=[W]123O[Zn]45O[W]67(=O)(O[P@-]89[O]%10%11[W]%12%13(=O)O[W]%14%15%16(=O)O[W]%17%18(=O)(O4)O[W]%19%20(=O)(O5)O[W]%21(=O)(O%12)(O%14)O[W](=O)(O6)(O%19)(O[W]%10(=O)(O%13)(O7)O[W+]%11(=O)(=O)(O1)O[W](=O)(O2)(O%17)(O%15)[O]8%16%18)[O]9%20%21)O3" KK5 SMILES CACTVS 3.385 "O=[W]123O[Zn]45O[W]67(=O)(O[P-]89[O]%10%11[W]%12%13(=O)O[W]%14%15%16(=O)O[W]%17%18(=O)(O4)O[W]%19%20(=O)(O5)O[W]%21(=O)(O%12)(O%14)O[W](=O)(O6)(O%19)(O[W]%10(=O)(O%13)(O7)O[W+]%11(=O)(=O)(O1)O[W](=O)(O2)(O%17)(O%15)[O]8%16%18)[O]9%20%21)O3" KK5 SMILES_CANONICAL "OpenEye OEToolkits" 2.0.7 "O=[W]1234O[Zn]56O[W]78(=O)(O1)O2[P@@]91=O2%10=[W]%11%12(=O[W]22%13(=O)O[W]%10(=O)(O7)(O%11)O[W]7%10(=O)(O8)O98[W]9(=O)(O5)(O7)O[W]57(=O)(O6)O11[W](=O)(O3)(O5)(O%12)O[W]1(=O)(O7)(O2)O[W]8(=O)(O9)(O%13)O%10)(=O)O4" KK5 SMILES "OpenEye OEToolkits" 2.0.7 "O=[W]1234O[Zn]56O[W]78(=O)(O1)O2P91=O2%10=[W]%11%12(=O[W]22%13(=O)O[W]%10(=O)(O7)(O%11)O[W]7%10(=O)(O8)O98[W]9(=O)(O5)(O7)O[W]57(=O)(O6)O11[W](=O)(O3)(O5)(O%12)O[W]1(=O)(O7)(O2)O[W]8(=O)(O9)(O%13)O%10)(=O)O4" # # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site KK5 "Create component" 2019-05-29 PDBE KK5 "Initial release" 2019-09-18 RCSB ##