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Receptor Information

>2p3o Chain A (length=258) Species: 11060 (dengue virus type 2) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

ETLGEKWKSRLNALGKSEFQIYKKSGIQEVDRTLAKEGIKRGETDHHAVS
RGSAKLRWFVERNLVTPEGKVVDLGCGRGGWSYYCGGLKNVREVKGLTKG
GPGHEEPIPMSTYGWNLVRLQSGVDVFFIPPERCDTLLCDIGESSPNPTV
EAGRTLRVLNLVENWLSNNTQFCVKVLNPYMSSVIEKMEALQRKHGGALV
RNPLSRNSTHEMYWVSNASGNIVSSVNMISRMLINRFTMRHKKATYEPDV
DLGSGTRN

Ligand ID

GTA

InChI

InChI=1S/C21H29N10O17P3/c1-29-6-31(17-10(29)18(36)28-21(23)27-17)20-14(35)12(33)8(46-20)3-44-50(39,40)48-51(41,42)47-49(37,38)43-2-7-11(32)13(34)19(45-7)30-5-26-9-15(22)24-4-25-16(9)30/h4-8,11-14,19-20,32-35H,2-3H2,1H3,(H7-,22,23,24,25,27,28,36,37,38,39,40,41,42)/p+1/t7-,8-,11-,12-,13-,14-,19-,20-/m1/s1

InChIKey

QQOHNVHGNZYSBP-XPWFQUROSA-O

SMILES

Software	SMILES
OpenEye OEToolkits 1.5.0	C[n+]1cn(c2c1C(=O)NC(=N2)N)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC4C(C(C(O4)n5cnc6c5ncnc6N)O)O)O)O
OpenEye OEToolkits 1.5.0	C[n+]1cn(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)n5cnc6c5ncnc6N)O)O)O)O
CACTVS 3.341	C[n+]1cn([C@@H]2O[C@H](CO[P@](O)(=O)O[P@](O)(=O)O[P@](O)(=O)OC[C@H]3O[C@H]([C@H](O)[C@@H]3O)n4cnc5c(N)ncnc45)[C@@H](O)[C@H]2O)c6N=C(N)NC(=O)c16
CACTVS 3.341	C[n+]1cn([CH]2O[CH](CO[P](O)(=O)O[P](O)(=O)O[P](O)(=O)OC[CH]3O[CH]([CH](O)[CH]3O)n4cnc5c(N)ncnc45)[CH](O)[CH]2O)c6N=C(N)NC(=O)c16
ACDLabs 10.04	O=C1NC(=Nc2c1[n+](cn2C3OC(C(O)C3O)COP(=O)(O)OP(=O)(O)OP(=O)(O)OCC6OC(n5cnc4c(ncnc45)N)C(O)C6O)C)N

Formula

C21 H30 N10 O17 P3

Name

P1-7-METHYLGUANOSINE-P3-ADENOSINE-5',5'-TRIPHOSPHATE;
7-METHYL-GPPPA

PDB chain

2p3o Chain A Residue 1012 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	2p3o Structural and functional analysis of methylation and 5'-RNA sequence requirements of short capped RNAs by the methyltransferase domain of dengue virus NS5
Resolution	2.756 Å
Binding residue (original residue number in PDB)	K14 L17 N18 F25 S150 S151
Binding residue (residue number reindexed from 1)	K8 L11 N12 F19 S144 S145
Annotation score	3
Binding affinity	PDBbind-CN: -logKd/Ki=2.77,IC50=1.7mM

Enzyme Commision number

3.4.21.91: flavivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.

	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

PDB	RCSB:2p3o, PDBe:2p3o, PDBj:2p3o
PDBsum	2p3o
PubMed	17686489
UniProt	Q9WLZ5

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Structure of PDB 2p3o Chain A Binding Site BS02