Structure of PDB 4pxa Chain A Binding Site BS01

Receptor Information
>4pxa Chain A (length=442) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
DWSKPLPPSERLEQELFSGGNTGINFEKYDDIPVEATGNNCPPHIESFSD
VEMGEIIMGNIELTRYTRPTPVQKHAIPIIKEKRDLMACAQTGSGKTAAF
LLPILSQIYSDGPGEALRAMKENGRYGRRKQYPISLVLAPTRELAVQIYE
EARKFSYRSRVRPCVVYGGADIGQQIRDLERGCHLLVATPGRLVDMMERG
KIGLDFCKYLVLDEADRMLVMGFEPQIRRIVEQDTMPPKGVRHTMMFSAT
FPKEIQMLARDFLDEYIFLAVGRVGSTSENITQKVVWVEESDKRSFLLDL
LNATGKDSLTLVFVETKKGADSLEDFLYHEGYACTSIHGDRSQRDREEAL
HQFRSGKSPILVATAVAARGLDISNVKHVINFDLPSDIEEYVHRIGRTGR
VGNLGLATSFFNERNINITKDLLDLLVEAKQEVPSWLENMAY
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 chain4pxa Chain A Residue 601 [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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PDB4pxa Cancer-Associated Mutants of RNA Helicase DDX3X Are Defective in RNA-Stimulated ATP Hydrolysis.
Resolution3.2 Å
Binding residue
(original residue number in PDB)		T156 I158 Y200 R202 T204 Q207 T226 G227 G229 K230
Binding residue
(residue number reindexed from 1)		T22 I24 Y66 R68 T70 Q73 T92 G93 G95 K96
Annotation score5
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:4pxa, PDBe:4pxa, PDBj:4pxa
PDBsum4pxa
PubMed25724843
UniProtO00571|DDX3X_HUMAN ATP-dependent RNA helicase DDX3X (Gene Name=DDX3X)

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