Structure of PDB 4akh Chain A Binding Site BS02

Receptor Information
>4akh Chain A (length=2650) Species: 6182,559292 [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
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
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4akh Chain A Residue 5094 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

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PDB4akh Insights Into Dynein Motor Domain Function from a 3.3 Angstrom Crystal Structure
Resolution3.6 Å
Binding residue
(original residue number in PDB)		I2392 G2421 S2422 G2423 K2424 T2425 M2426 I2570 R2620 T2623
Binding residue
(residue number reindexed from 1)		I1244 G1273 S1274 G1275 K1276 T1277 M1278 I1422 R1472 T1475
Annotation score1
Enzymatic activity
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.
Gene Ontology
Molecular Function
GO:0004364 glutathione transferase activity
GO:0005524 ATP binding
GO:0008569 minus-end-directed microtubule motor activity
GO:0016740 transferase activity
GO:0016887 ATP hydrolysis activity
GO:0045505 dynein intermediate chain binding
GO:0051959 dynein light intermediate chain binding
Biological Process
GO:0006749 glutathione metabolic process
GO:0007018 microtubule-based movement
Cellular Component
GO:0030286 dynein complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4akh, PDBe:4akh, PDBj:4akh
PDBsum4akh
PubMed22426545
UniProtP08515|GST26_SCHJA Glutathione S-transferase class-mu 26 kDa isozyme;
P36022|DYHC_YEAST Dynein heavy chain, cytoplasmic (Gene Name=DYN1)

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