Structure of PDB 1r6a Chain A Binding Site BS02

Receptor Information
>1r6a Chain A (length=262) Species: 11066 (Dengue virus 2 Puerto Rico/PR159-S1/1969) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
ETLGEKWKSRLNALGKSEFQIYKKSGIQEVDRTLAKEGIKRGETDHHAVS
RGSAKLRWFVERNLVTPEGKVVDLGCGRGGWSYYCGGLKNVREVKGLTKG
GPGHEEPIPMSTYGWNLVRLQSGVDVFFIPPERCDTLLCDIGESSPNPTV
EAGRTLRVLNLVENWLSNNTQFCVKVLNPYMPSVIEKMEALQRKHGGALV
RNPLSRNSTHEMYWVSNASGNIVSSVNMISRMLINRFTMRHKKATYEPDV
DLGSGTRNIGIE
Ligand information
Ligand IDRVP
InChIInChI=1S/C8H13N4O8P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18)/t3-,4-,5-,8-/m1/s1
InChIKeySDWIOXKHTFOULX-AFCXAGJDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1nc(nn1[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O)C(=O)N
CACTVS 3.341NC(=O)c1ncn(n1)[CH]2O[CH](CO[P](O)(O)=O)[CH](O)[CH]2O
ACDLabs 10.04O=C(c1ncn(n1)C2OC(C(O)C2O)COP(=O)(O)O)N
CACTVS 3.341NC(=O)c1ncn(n1)[C@@H]2O[C@H](CO[P](O)(O)=O)[C@@H](O)[C@H]2O
OpenEye OEToolkits 1.5.0c1nc(nn1C2C(C(C(O2)COP(=O)(O)O)O)O)C(=O)N
FormulaC8 H13 N4 O8 P
NameRIBAVIRIN MONOPHOSPHATE
ChEMBLCHEMBL1235764
DrugBankDB14663
ZINCZINC000012402859
PDB chain1r6a Chain A Residue 300 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB1r6a A structural basis for the inhibition of the NS5 dengue virus mRNA 2'-O-methyltransferase domain by ribavirin 5'-triphosphate.
Resolution2.6 Å
Binding residue
(original residue number in PDB)		K14 L17 N18 L20 F25 K29 S150 P152
Binding residue
(residue number reindexed from 1)		K8 L11 N12 L14 F19 K23 S144 P146
Annotation score2
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: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:1r6a, PDBe:1r6a, PDBj:1r6a
PDBsum1r6a
PubMed15152003
UniProtP12823|POLG_DEN2P Genome polyprotein

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