Structure of PDB 4kit Chain B Binding Site BS01

Receptor Information
>4kit Chain B (length=1722) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
APRQVLDLEDLVFTQGSHFMANKRCQLPDGSFRRQRKGYEEVHVPALKPK
PFGSEEQLLPVEKLPKYAQAGFEGFKTLNRIQSKLYRAALETDENLLLCA
PTGAGKTNVALMCMLREIGKHINMDGTINVDDFKIIYIAPMRSLVQEMVG
SFGKRLATYGITVAELTGDHQLCKEEISATQIIVCTPEKWDIITRKGGER
TYTQLVRLIILDEIHLLHDDRGPVLEALVARAIRNIEMTQEDVRLIGLSA
TLPNYEDVATFLRVDPAKGLFYFDNSFRPVPLEQTYVGITEKKAIKRFQI
MNEIVYEKIMEHAGKNQVLVFVHSRKETGKTARAIRDMCLEKDTLGLFLR
EGSASTEVLRTEAEQCKNLELKDLLPYGFAIHHAGMTRVDRTLVEDLFAD
KHIQVLVSTATLAWGVNLPAHTVIIKGTQVYSPEKGRWTELGALDILQML
GRAGRPQYDTKGEGILITSHGELQYYLSLLNQQLPIESQMVSKLPDMLNA
EIVLGNVQNAKDAVNWLGYAYLYIRMLRSPTLYGISHDDLKGDPLLDQRR
LDLVHTAALMLDKNNLVKYDKKTGNFQVTELGRIASHYYITNDTVQTYNQ
LLKPTLSEIELFRVFSLSSEFKNITVREEEKLELQKLLERVPIPVKESIE
EPSAKINVLLQAFISQLKLEGFALMADMVYVTQSAGRLMRAIFEIVLNRG
WAQLTDKTLNLCKMIDKRMWQSMCPLRQFRKLPEEVVKKIEKKNFPFERL
YDLNHNEIGELIRMPKMGKTIHKYVHLFPKLELSVHLQPITRSTLKVELT
ITPDFQWDEKVHGSSEAFWILVEDVDSEVILHHEYFLLKAKYAQDEHLIT
FFVPVFEPLPPQYFIRVVSDRWLSCETQLPVSFRHLILPEKYPPPTELLD
LQPLPVSALRNSAFESLYQDKFPFFNPIQTQVFNTVYNSDDNVFVGAPTG
SGKTICAEFAILRMLLQSSEGRCVYITPMEALAEQVYMDWYEKFQDRLNK
KVVLLTGETSTDLKLLGKGNIIISTPEKWDILSRRWKQRKNVQNINLFVV
DEVHLIGGENGPVLEVICSRMRYISSQIERPIRIVALSSSLSNAKDVAHW
LGCSATSTFNFHPNVRPVPLELHIQGFNISHTQTRLLSMAKPVYHAITKH
SPKKPVIVFVPSRKQTRLTAIDILTTCAADIQRQRFLHCTEKDLIPYLEK
LSDSTLKETLLNGVGYLHEGLSPMERRLVEQLFSSGAIQVVVASRSLCWG
MNVAAHLVIIMDTQYYNGKIHAYVDYPIYDVLQMVGHANRPLQDDEGRCV
IMCQGSKKDFFKKFLYEPLPVESHLDHCMHDHFNAEIVTKTIENKQDAVD
YLTWTFLYRRMTQNPNYYNLQGISHRHLSDHLSELVEQTLSDLEQSKCIS
IEDEMDVAPLNLGMIAAYYYINYTTIELFSMSLNAKTKVRGLIEIISNAA
EYENIPIRHHEDNLLRQLAQKVPHKLNNPKFNDPHVKTNLLLQAHLSRMQ
LSAELQSDTEEILSKAIRLIQACVDVLSSNGWLSPALAAMELAQMVTQAM
WSKDSYLKQLPHFTSEHIKRCTDKGVESVFDIMEMEDEERNALLQLTDSQ
IADVARFCNRYPNIELSYEVVDKDSIRSGGPVVVLVQLEREEEVTGPVIA
PLFPQKREEGWWVVIGDAKSNSLISIKRLTLQQKAKVKLDFVAPATGAHN
YTLYFMSDAYMGCDQEYKFSVD
Ligand information
Ligand IDADP
InChIInChI=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
InChIKeyXTWYTFMLZFPYCI-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(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 3.341Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(O)=O)[CH](O)[CH]3O
ACDLabs 10.04O=P(O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
CACTVS 3.341Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P@@](O)(=O)O[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.5.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)O)O)O)N
FormulaC10 H15 N5 O10 P2
NameADENOSINE-5'-DIPHOSPHATE
ChEMBLCHEMBL14830
DrugBankDB16833
ZINCZINC000012360703
PDB chain4kit Chain B Residue 2201 [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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PDB4kit Inhibition of RNA helicase Brr2 by the C-terminal tail of the spliceosomal protein Prp8.
Resolution3.598 Å
Binding residue
(original residue number in PDB)		Q485 G508 K509 T510 E616 N820
Binding residue
(residue number reindexed from 1)		Q82 G105 K106 T107 E213 N417
Annotation score5
Enzymatic activity
Enzyme Commision number 3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:4kit, PDBe:4kit, PDBj:4kit
PDBsum4kit
PubMed23704370
UniProtO75643|U520_HUMAN U5 small nuclear ribonucleoprotein 200 kDa helicase (Gene Name=SNRNP200)

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