Structure of PDB 2whx Chain A Binding Site BS02

Receptor Information
>2whx Chain A (length=582) Species: 11070 (dengue virus type 4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GVYRIMQRGLFGKTQVGVGIHMEGVFHTMWHVTRGSVICHERLEPSWADV
RNDMISYGGGWRLGDKWDKEEDVQVLAIEPGKNPKHVQTKPGLFEIGAVT
LDFKPGTSGSPIINKKGKVIGLYGNVSAITQAERIGEPDYEVDEDIFRKK
RLTIMDLHPGAGKTKRILPSIVREALKRRLRTLILAPTRVVAAEMEEALR
GLPIRYQTPAVKSDHTGREIVDLMCHATFTTRLLSSTRVPNYNLIVMDEA
HFTDPCSVAARGYISTRVEMGEAAAIFMTATPPGSTDPFPQSNSPIEDIE
REIPERSWNTGFDWITDYQGKTVWFVPSIKAGNDIANCLRKSGKRVIQLS
RKTFDTEYPKTKLTDWDFVVTTDISEMGANFRAGRVIDPRRCLKPVILTD
GPERVILAGPIPVTPASAAQRRGRIGRNPAQEDDQYVFSGDPLKNDEDHA
HWTEAKMLLDNIYTPEGIIPTLFGPEREKTQAIDGEFRLRGEQRKTFVEL
MRRGDLPVWLSYKVASAGISYKDREWCFTGERNNQILEENMEVEIWTREG
EKKKLRPKWLDARVYADPMALKDFKEFASGRK
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 chain2whx Chain A Residue 1619 [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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PDB2whx Flexibility between the Protease and Helicase Domains of the Dengue Virus Ns3 Protein Conferred by the Linker Region and its Functional Implications.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		G196 G198 K199 T200 K201 R463
Binding residue
(residue number reindexed from 1)		G160 G162 K163 T164 K165 R427
Annotation score5
Enzymatic activity
Enzyme Commision number 2.1.1.56: mRNA (guanine-N(7))-methyltransferase.
2.1.1.57: methyltransferase cap1.
2.7.7.48: RNA-directed RNA polymerase.
3.4.21.91: flavivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003724 RNA helicase activity
GO:0004386 helicase activity
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:2whx, PDBe:2whx, PDBj:2whx
PDBsum2whx
PubMed20375022
UniProtQ2YHF0|POLG_DEN4T Genome polyprotein

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