Structure of PDB 2i4i Chain A Binding Site BS01

Receptor Information
>2i4i Chain A (length=408) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MVEATGNNCPPHIESFSDVEMGEIIMGNIELTRYTRPTPVQKHAIPIIKE
KRDLMACAQTGSGKTAAFLLPILSQIYSDGPGEALRAMKENGRYGRRKQY
PISLVLAPTRELAVQIYEEARKFSYRSRVRPCVVYGGADIGQQIRDLERG
CHLLVATPGRLVDMMERGKIGLDFCKYLVLDEADRMLDMGFEPQIRRIVE
QDTMPPKGVRHTMMFSATFPKEIQMLARDFLDEYIFLAVGTSENITQKVV
WVEESDKRSFLLDLLNATGKDSLTLVFVETKKGADSLEDFLYHEGYACTS
IHGDRSQRDREEALHQFRSGKSPILVATAVAARGLDISNVKHVINFDLPS
DIEEYVHRIGRTGRNLGLATSFFNERNINITKDLLDLLVEAKQEVPSWLE
NMAYEHHY
Ligand information
Ligand IDAMP
InChIInChI=1S/C10H14N5O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20)/t4-,6-,7-,10-/m1/s1
InChIKeyUDMBCSSLTHHNCD-KQYNXXCUSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O)O)O)N
ACDLabs 12.01O=P(O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.6c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)O)O)O)N
FormulaC10 H14 N5 O7 P
NameADENOSINE MONOPHOSPHATE
ChEMBLCHEMBL752
DrugBankDB00131
ZINCZINC000003860156
PDB chain2i4i Chain A Residue 600 [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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PDB2i4i Crystal Structure of Conserved Domains 1 and 2 of the Human DEAD-box Helicase DDX3X in Complex with the Mononucleotide AMP
Resolution2.2 Å
Binding residue
(original residue number in PDB)		Y200 T204 Q207 T226 G227 G229 K230 T231
Binding residue
(residue number reindexed from 1)		Y34 T38 Q41 T60 G61 G63 K64 T65
Annotation score4
Enzymatic activity
Enzyme Commision number 3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003676 nucleic acid binding
GO:0003724 RNA helicase activity
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:2i4i, PDBe:2i4i, PDBj:2i4i
PDBsum2i4i
PubMed17631897
UniProtO00571|DDX3X_HUMAN ATP-dependent RNA helicase DDX3X (Gene Name=DDX3X)

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