Structure of PDB 3vws Chain A Binding Site BS03

Receptor Information
>3vws Chain A (length=592) Species: 11069 (dengue virus type 3) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
NMDVIGERIKRIKEEHNSTWHYDDENPYKTWAYHGSYEVKATSMINGVVK
LLTKPWDVVPMVTQMAMTQRVFKEKVDTRTPRPLPGTRKVMEITAEWLWR
TLGRNKRPRLCTREEFTKKVRTNAAMGAVFTEENQWDSAKAAVEDEEFWK
LVDRERELHKLGKCGSCVYNMMGGKAKGSRAIWYMWLGVRYLEFEALGFL
NEDHWFSRENSYSGVEGEGLHKLGYILRDISKIPGGAMYADDTAGWDTRI
TEDDLHNEEKIIQQMDPEHRQLANAIFKLTYQNKVVKVQRPTPTGTVMDI
ISRKDQRGSGQVGTYGLNTFTNMEAQLVRQMEGEGVLTKADLENPHLLEK
KITQWLETKGVERLKRMAISGDDCVVKPIDDRFANALLALNDMGKVRKDI
PQWQPSKGWHDWQQVPFCSHHFHELIMKDGRKLVVPCRPQDELIGRARIS
QGAGWSLRETACLGKAYAQMWSLMYFHRRDLRLASNAICSAVPVHWVPTS
RTTWSIHAHHQWMTTEDMLTVWNRVWIEENPWMEDKTPVTTWENVPYLGK
REDQWCGSLIGLTSRATWAQNIPTAIQQVRSLIGNEEFLDYM
Ligand information
Ligand IDVWS
InChIInChI=1S/C16H12ClNO5S/c1-9-15(16(19)20)13-8-11(4-7-14(13)23-9)18-24(21,22)12-5-2-10(17)3-6-12/h2-8,18H,1H3,(H,19,20)
InChIKeyUZVVWRBCUSWUON-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6Cc1c(c2cc(ccc2o1)NS(=O)(=O)c3ccc(cc3)Cl)C(=O)O
CACTVS 3.370Cc1oc2ccc(N[S](=O)(=O)c3ccc(Cl)cc3)cc2c1C(O)=O
ACDLabs 12.01Clc1ccc(cc1)S(=O)(=O)Nc3cc2c(oc(c2C(=O)O)C)cc3
FormulaC16 H12 Cl N O5 S
Name5-{[(4-chlorophenyl)sulfonyl]amino}-2-methyl-1-benzofuran-3-carboxylic acid
ChEMBL
DrugBank
ZINCZINC000004660894
PDB chain3vws Chain A Residue 1003 [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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PDB3vws Conformational flexibility of the Dengue virus RNA-dependent RNA polymerase revealed by a complex with an inhibitor
Resolution2.1 Å
Binding residue
(original residue number in PDB)		N405 V411 F412 T413 F485 W795
Binding residue
(residue number reindexed from 1)		N123 V129 F130 T131 F194 W504
Annotation score1
Binding affinityMOAD: Kd=225uM
PDBbind-CN: -logKd/Ki=3.65,Kd=225uM
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:0005524 ATP binding
Biological Process
GO:0039694 viral RNA genome replication

View graph for
Molecular Function
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Biological Process
External links
PDB RCSB:3vws, PDBe:3vws, PDBj:3vws
PDBsum3vws
PubMed23408636
UniProtQ6YMS4|POLG_DEN3S Genome polyprotein (Gene Name=pol)

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