Structure of PDB 4akg Chain A Binding Site BS02 |
>4akg Chain A (length=2650) Species: 6182,559292
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SPILGYWKIKGLVQPTRLLLEYLEEKYEEHLYERDEGDKWRNKKFELGLE FPNLPYYIDGDVKLTQSMAIIRYIADKHNMLGGCPKERAEISMLEGAVLD IRYGVSRIAYSKDFETLKVDFLSKLPEMLKMFEDRLCHKTYLNGDHVTHP DFMLYDALDVVLYMDPMCLDAFPKLVCFKKRIEAIPQIDKYLKSSKYIAW PLQGWQATFGGGDHPPFVIEKSLNRIKKFWKEAQYEVIEHSSGLKLVREW DVLEQACKEDLEELVSMKASNYYKIFEQDCLDLESKLTKLSEIQVNWVEV QFYWLDLYGILGENLDIQNFLPLETSKFKSLTSEYKMITTRAFQLDTTIE VIHIPNFDTTLKLTIDSLKMIKSSLSTFLERQRRQFPRFYFLGNDDLLKI IGSGKHHDQVSKFMKKMFGSIESIIFLEDFITGVRSVEGEVLNLNEKIEL KDSIQAQEWLNILDTEIKLSVFTQFRDCLGQIKDGTDIEVVVSKYIFQAI LLSAQVMWTELVEKCLQTNQFSKYWKEVDMKIKGLLDKLNKSSDNVKKKI EALLVEYLHFNNVIGQLKNCSTKEEARLLWAKVQKFYQKNDTLDDLNSVF ISQSGYLLQYKFEYIGIPERLIYTPLLLIGFATLTDSLHQKYGGCFFGPA GTGKTETVKAFGQNLGRVVVVFNCDDSFDYQVLSRLLVGITQIGAWGCFD EFNRLDEKVLSAVSANIQQIQNGLQVGKSHITLLEEETPLSPHTAVFITL NPGYNGRSELPENLKKSFREFSMKSPQSGTIAEMILQIMGFEDSKSLASK IVHFLELLSSKCSSMNHYHFGLRTLKGVLRNCSPLISEFGEGEKTVVESL KRVILPSLGDTDELVFKDELSKIFDSAGTPLNSKAIVQCLKDAGQRSGFS MSEEFLKKCMQFYYMQKTQQALILVGKAGCGKTATWKTVIDAMAIFDGHA NVVYVIDTKVLTKESLYGSMLKATLEWRDGLFTSILRRVNDDITGTFKNS RIWVVFDSDLDPEYVEAMNSVLDDNKILTLPNGERLPIPPNFRILFETDN LDHTTPATITRCGLLWFSTDVCSISSKIDHLLNKSYEALDNKLSMFELDK LKDLISDSFDMASLTNIFTCSNDLVHILGVRTFNKLETAVQLAVHLISSY RQWFQNLDDKSLKDVITLLIKRSLLYALAGDSTGESQRAFIQTINTYFGH DSQELSDYSTIVIANDKLSFSSFCSEIPSVSLEAHEVMRPDIVIPTIDTI KHEKIFYDLLNSKRGIILCGPPGSGKTMIMNNALRNSSLYDVVGINFSKD TTTEHILSALHRHTNYVTTSKGLTLLPKSDIKNLVLFCDEINLPKLDKYG SQNVVLFLRQLMEKQGFWKTPENKWVTIERIHIVGACNPPTDPGRIPMSE RFTRHAAILYLGYPSGKSLSQIYEIYYKAIFKLVPEFRSYTEPFARASVH LYNECKARYSTGLQSHYLFSPRELTRLVRGVYTAINTGPRQTLRSLIRLW AYEAWRIFADRLVGVKEKNSFEQLLYETVDKYLPNQDLGNISSTSLLFSG LLSLDFKEVNKTDLVNFIEERFKTFCDEELEVPMVIHESMVDHILRIDRA LKQVQGHMMLIGASRTGKTILTRFVAWLNGLKIVQPKIHRHSNLSDFDMI LKKAISDCSLKESRTCLIIDESNILETAFLERMNTLLANADIPDLFQGEE YDKLLNNLRNKTRSLGLLLDTEQELYDWFVGEIAKNLHVVFTICDPTNNK SSAMISSPALFNRCIINWMGDWDTKTMSQVANNMVDVIPMEFTDFTIRDA VVNILIHFDRNFYQKMKVGVNPRSPGYFIDGLRALVKLVTAKYQDLQENQ RFVNVGLEKLNESVKSLTFEKERWLNTTKQFSKTSQELIGNCIISSIYET YFGHLNERERADMLVILKRLLGKFAVKYDVNYRFIDYLVTLDEKMKWLEC GLDKNDYFLENMSIVMNSQDAVPFLLDPSSHMITVISNYYGNKTVLLSFL EEGFVKRLENAIRFGSVVIIQDGEFFDPIISRLISREFNHAGNRVTVEIG DHEVDVSGDFKLFIHSCDPSGDIPIFLRSRVRLVHFVTNKESIETRIFDI TLTEENAEMQRKREDLIKLNTEYKLKLKNLEKRLLEELNNSQGNMLENDE LMVTLNNLKKEAMNIEKKLSESEEFFPQFDNLVEEYSIIGKHSVKIFSML EKFGQFHWFYGISIGQFLSCFKRVFITRVDEILWLLYQEVYCQFSTALDK KFKMIMAMTMFCLYKFDIESEQYKEAVLTMIGVLSESSDGVPKLTVDTNN DLRYLWDYVTTKSYISALNWFKNEFFVDEWNIADVVANSDNNYFTMASER DVDGTFKLIELAKASKESLKIIPLGSIENLNYAQEEISKSKIEGGWILLQ NIQMSLSWVKTYLHKHVEETKAAEEHEKFKMFMTCHLTGDKLPAPLLQRT DRFVYEDIPGILDTVKDLWGSQFFTGKISGVWSVYCTFLLSWFHALITAR TRLVPHGFSKKYYFNDCDFQFASVYLENVLATNSTNNIPWAQVRDHIATI VYGGKIDEEKDLEVVAKLCAHVFCGSDNLQIVPGVRIPQPLLQQSEEEER ARLTAILSNTIEPADSLSSWLQLPRESILNYERLQAKEVASSTEQLLQEM |
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Ligand ID | ADP |
InChI | InChI=1S/C10H15N5O10P2/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(24-10)1-23-27(21,22)25-26(18,19)20/h2-4,6-7,10,16-17H,1H2,(H,21,22)(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1 |
InChIKey | XTWYTFMLZFPYCI-KQYNXXCUSA-N |
SMILES | Software | SMILES |
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OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)OP(=O)(O)O)O)O)N | CACTVS 3.341 | Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O | ACDLabs 10.04 | O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O | CACTVS 3.341 | Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O | OpenEye OEToolkits 1.5.0 | c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N |
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Formula | C10 H15 N5 O10 P2 |
Name | ADENOSINE-5'-DIPHOSPHATE |
ChEMBL | CHEMBL14830 |
DrugBank | DB16833 |
ZINC | ZINC000012360703
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PDB chain | 4akg Chain A Residue 5094
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Catalytic site (original residue number in PDB) |
Y6 L12 |
Catalytic site (residue number reindexed from 1) |
Y6 L12 |
Enzyme Commision number |
2.5.1.18: glutathione transferase. |
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