Structure of PDB 2jls Chain A Binding Site BS02

Receptor Information
>2jls Chain A (length=443) Species: 408688 (Dengue virus 4 Thailand/0348/1991) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
YEVDEDIFRKKRLTIMDLHPGAGKTKRILPSIVREALKRRLRTLILAPTR
VVAAEMEEALRGLPIRYQTPAVKSDHTGREIVDLMCHATFTTRLLSSTRV
PNYNLIVMDEAHFTDPCSVAARGYISTRVEMGEAAAIFMTATPPGSTDPF
PQSNSPIEDIEREIPERSWNTGFDWITDYQGKTVWFVPSIKAGNDIANCL
RKSGKRVIQLSRKTFDTEYPKTKLTDWDFVVTTDISEMGANFRAGRVIDP
RRCLKPVILTDGPERVILAGPIPVTPASAAQRRGRIGRNPAQEDDQYVFS
GDPLKNDEDHAHWTEAKMLLDNIYTPEGIIPTLFGPEREKTQAIDGEFRL
RGEQRKTFVELMRRGDLPVWLSYKVASAGISYKDREWCFTGERNNQILEE
NMEVEIWTREGEKKKLRPKWLDARVYADPMALKDFKEFASGRK
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 chain2jls Chain A Residue 1620 [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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PDB2jls Insights Into RNA Unwinding and ATP Hydrolysis by the Flavivirus Ns3 Protein.
Resolution2.23 Å
Binding residue
(original residue number in PDB)		G196 G198 K199 T200 K201 R463
Binding residue
(residue number reindexed from 1)		G21 G23 K24 T25 K26 R288
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:0004386 helicase activity
GO:0005524 ATP binding

View graph for
Molecular Function
External links
PDB RCSB:2jls, PDBe:2jls, PDBj:2jls
PDBsum2jls
PubMed19008861
UniProtQ2YHF0|POLG_DEN4T Genome polyprotein

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