Structure of PDB 4f93 Chain B Binding Site BS01

Receptor Information

>4f93 Chain B (length=1723) Species: 9606 (Homo sapiens)

LAPRQVLDLEDLVFTQGSHFMANKRCQLPDGSFRRQRKGYEEVHVPALKP
KPFGSEEQLLPVEKLPKYAQAGFEGFKTLNRIQSKLYRAALETDENLLLC
APTGAGKTNVALMCMLREIGKHINMDGTINVDDFKIIYIAPMRSLVQEMV
GSFGKRLATYGITVAELTGDHQLCKEEISATQIIVCTPEKWDIITRKGGE
RTYTQLVRLIILDEIHLLHDDRGPVLEALVARAIRNIEMTQEDVRLIGLS
ATLPNYEDVATFLRVDPAKGLFYFDNSFRPVPLEQTYVGITEKKAIKRFQ
IMNEIVYEKIMEHAGKNQVLVFVHSRKETGKTARAIRDMCLEKDTLGLFL
REGSASTEVLRTEAEQCKNLELKDLLPYGFAIHHAGMTRVDRTLVEDLFA
DKHIQVLVSTATLAWGVNLPAHTVIIKGTQVYSPEKGRWTELGALDILQM
LGRAGRPQYDTKGEGILITSHGELQYYLSLLNQQLPIESQMVSKLPDMLN
AEIVLGNVQNAKDAVNWLGYAYLYIRMLRSPTLYGISHDDLKGDPLLDQR
RLDLVHTAALMLDKNNLVKYDKKTGNFQVTELGRIASHYYITNDTVQTYN
QLLKPTLSEIELFRVFSLSSEFKNITVREEEKLELQKLLERVPIPVKESI
EEPSAKINVLLQAFISQLKLEGFALMADMVYVTQLAGRLMRAIFEIVLNR
GWAQLTDKTLNLCKMIDKRMWQSMCPLRQFRKLPEEVVKKIEKKNFPFER
LYDLNHNEIGELIRMPKMGKTIHKYVHLFPKLELSVHLQPITRSTLKVEL
TITPDFQWDEKVHGSSEAFWILVEDVDSEVILHHEYFLLKAKYAQDEHLI
TFFVPVFEPLPPQYFIRVVSDRWLSCETQLPVSFRHLILPEKYPPPTELL
DLQPLPVSALRNSAFESLYQDKFPFFNPIQTQVFNTVYNSDDNVFVGAPT
GSGKTICAEFAILRMLLQSSEGRCVYITPMEALAEQVYMDWYEKFQDRLN
KKVVLLTGETSTDLKLLGKGNIIISTPEKWDILSRRWKQRKNVQNINLFV
VDEVHLIGGENGPVLEVICSRMRYISSQIERPIRIVALSSSLSNAKDVAH
WLGCSATSTFNFHPNVRPVPLELHIQGFNISHTQTRLLSMAKPVYHAITK
HSPKKPVIVFVPSRKQTRLTAIDILTTCAADIQRQRFLHCTEKDLIPYLE
KLSDSTLKETLLNGVGYLHEGLSPMERRLVEQLFSSGAIQVVVASRSLCW
GMNVAAHLVIIMDTQYYNGKIHAYVDYPIYDVLQMVGHANRPLQDDEGRC
VIMCQGSKKDFFKKFLYEPLPVESHLDHCMHDHFNAEIVTKTIENKQDAV
DYLTWTFLYRRMTQNPNYYNLQGISHRHLSDHLSELVEQTLSDLEQSKCI
SIEDEMDVAPLNLGMIAAYYYINYTTIELFSMSLNAKTKVRGLIEIISNA
AEYENIPIRHHEDNLLRQLAQKVPHKLNNPKFNDPHVKTNLLLQAHLSRM
QLSAELQSDTEEILSKAIRLIQACVDVLSSNGWLSPALAAMELAQMVTQA
MWSKDSYLKQLPHFTSEHIKRCTDKGVESVFDIMEMEDEERNALLQLTDS
QIADVARFCNRYPNIELSYEVVDKDSIRSGGPVVVLVQLEREEEVTGPVI
APLFPQKREEGWWVVIGDAKSNSLISIKRLTLQQKAKVKLDFVAPATGAH
NYTLYFMSDAYMGCDQEYKFSVD

Ligand information

• 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:
  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
• Formula: C10 H15 N5 O10 P2
• Name: ADENOSINE-5'-DIPHOSPHATE
• ChEMBL: CHEMBL14830
• DrugBank: DB16833
• ZINC: ZINC000012360703
• PDB chain: 4f93 Chain B Residue 3001

Receptor-Ligand Complex Structure

Structure summary

• PDB: 4f93 Structural basis for functional cooperation between tandem helicase cassettes in Brr2-mediated remodeling of the spliceosome.
• Resolution: 2.92 Å
• Binding residue (original residue number in PDB): F478 L481 Q485 G506 A507 G508 K509 T510 N511 N820
• Binding residue (residue number reindexed from 1): F76 L79 Q83 G104 A105 G106 K107 T108 N109 N418
• Annotation score: 5

Enzymatic activity

• Enzyme Commision number: 3.6.4.13: RNA helicase.

Gene Ontology

Molecular Function

• GO:0003676 nucleic acid binding
• GO:0005524 ATP binding

External links

• PDB: RCSB:4f93, PDBe:4f93, PDBj:4f93
• PDBsum: 4f93
• PubMed: 23045696
• UniProt: O75643|U520_HUMAN U5 small nuclear ribonucleoprotein 200 kDa helicase (Gene Name=SNRNP200)