Structure of PDB 2p41 Chain A Binding Site BS01

Receptor Information
>2p41 Chain A (length=259) Species: 11060 (dengue virus type 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GETLGEKWKSRLNALGKSEFQIYKKSGIQEVDRTLAKEGIKRGETDHHAV
SRGSAKLRWFVERNLVTPEGKVVDLGCGRGGWSYYCGGLKNVREVKGLTK
GGPGHEEPIPMSTYGWNLVRLQSGVDVFFIPPERCDTLLCDIGESSPNPT
VEAGRTLRVLNLVENWLSNNTQFCVKVLNPYMSSVIEKMEALQRKHGGAL
VRNPLSRNSTHEMYWVSNASGNIVSSVNMISRMLINRFTMRHKKATYEPD
VDLGSGTRN
Ligand information
Ligand IDG1G
InChIInChI=1S/C22H31N10O18P3/c1-30-6-32(16-10(30)18(37)29-22(24)27-16)19-13(35)11(33)7(47-19)3-45-51(38,39)49-53(42,43)50-52(40,41)46-4-8-12(34)14(44-2)20(48-8)31-5-25-9-15(31)26-21(23)28-17(9)36/h5-8,11-14,19-20,33-35H,3-4H2,1-2H3,(H8-,23,24,26,27,28,29,36,37,38,39,40,41,42,43)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1
InChIKeyCUWKXCJRSKNYSN-XPWFQUROSA-O
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cn1c[n+](c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5N=C(NC6=O)N)OC)O)O)O
OpenEye OEToolkits 1.5.0Cn1c[n+](c2c1C(=O)NC(=N2)N)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)n5cnc6c5N=C(NC6=O)N)OC)O)O)O
CACTVS 3.341CO[C@@H]1[C@H](O)[C@@H](CO[P@](O)(=O)O[P@@](O)(=O)O[P@](O)(=O)OC[C@H]2O[C@H]([C@H](O)[C@@H]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[C@H]1n5cnc6C(=O)NC(=Nc56)N
CACTVS 3.341CO[CH]1[CH](O)[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]2O[CH]([CH](O)[CH]2O)[n+]3cn(C)c4C(=O)NC(=Nc34)N)O[CH]1n5cnc6C(=O)NC(=Nc56)N
ACDLabs 10.04O=C1NC(=Nc2c1n(c[n+]2C3OC(C(O)C3O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c5N=C(N)NC4=O)C(OC)C6O)C)N
FormulaC22 H32 N10 O18 P3
Name7-METHYL-GUANOSINE-5'-TRIPHOSPHATE-5'-(2'-O-METHYL)-GUANOSINE
ChEMBL
DrugBank
ZINCZINC000098208917
PDB chain2p41 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2p41 Structural and functional analysis of methylation and 5'-RNA sequence requirements of short capped RNAs by the methyltransferase domain of dengue virus NS5
Resolution1.801 Å
Binding residue
(original residue number in PDB)		K14 L17 N18 L20 K22 F25 S150 S151 P152 S214
Binding residue
(residue number reindexed from 1)		K9 L12 N13 L15 K17 F20 S145 S146 P147 S209
Annotation score2
Enzymatic activity
Enzyme Commision number 3.4.21.91: flavivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003968 RNA-dependent RNA polymerase activity
GO:0004482 mRNA 5'-cap (guanine-N7-)-methyltransferase activity
GO:0004483 mRNA (nucleoside-2'-O-)-methyltransferase activity
GO:0005524 ATP binding
GO:0008168 methyltransferase activity
Biological Process
GO:0032259 methylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:2p41, PDBe:2p41, PDBj:2p41
PDBsum2p41
PubMed17686489
UniProtQ9WLZ5

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