Structure of PDB 3vws Chain A Binding Site BS04

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 1004 [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)		F412 N492 Q602 V603 G604 T605 Y606 I797
Binding residue
(residue number reindexed from 1)		F130 N201 Q311 V312 G313 T314 Y315 I506
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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