Structure of PDB 2fvc Chain A Binding Site BS01

Receptor Information
>2fvc Chain A (length=563) Species: 31647 (Hepatitis C virus subtype 1b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPE
KGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQR
VEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEAR
QAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAS
AACRAAKLQDCTMLVNGDDLVVICESAGVQEDAASLRVFTEAMTRYSAPP
GDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETA
RHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGA
CYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVW
RHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGW
FVAGYSGGDIYHS
Ligand information
Ligand ID888
InChIInChI=1S/C21H21N3O4S/c1-13(2)11-12-24-16-9-5-3-7-14(16)19(25)18(21(24)26)20-22-15-8-4-6-10-17(15)29(27,28)23-20/h3-10,13,25H,11-12H2,1-2H3,(H,22,23)
InChIKeyMQFPIRFODWNQIO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCN1c2ccccc2C(=C(C1=O)C3=NS(=O)(=O)c4ccccc4N3)O
CACTVS 3.341CC(C)CCN1C(=O)C(=C(O)c2ccccc12)C3=N[S](=O)(=O)c4ccccc4N3
ACDLabs 10.04O=C3N(c4ccccc4C(O)=C3C2=NS(=O)(=O)c1ccccc1N2)CCC(C)C
FormulaC21 H21 N3 O4 S
Name3-(1,1-dioxido-4H-1,2,4-benzothiadiazin-3-yl)-4-hydroxy-1-(3-methylbutyl)quinolin-2(1H)-one
ChEMBLCHEMBL176058
DrugBankDB07275
ZINCZINC000100035344
PDB chain2fvc Chain A Residue 901 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2fvc 3-(1,1-dioxo-2H-(1,2,4)-benzothiadiazin-3-yl)-4-hydroxy-2(1H)-quinolinones, potent inhibitors of hepatitis C virus RNA-dependent RNA polymerase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F193 P197 N316 C366 L384 G410 M414 Y415 Y448
Binding residue
(residue number reindexed from 1)		F193 P197 N316 C366 L384 G410 M414 Y415 Y448
Annotation score1
Binding affinityMOAD: ic50=32nM
PDBbind-CN: -logKd/Ki=7.49,IC50=32nM
Enzymatic activity
Enzyme Commision number 3.4.21.98: hepacivirin.
3.6.1.15: nucleoside-triphosphate phosphatase.
3.6.4.13: RNA helicase.
Gene Ontology
Molecular Function
GO:0003723 RNA binding
GO:0003968 RNA-dependent RNA polymerase activity
Biological Process
GO:0039694 viral RNA genome replication

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Molecular Function
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Biological Process
External links
PDB RCSB:2fvc, PDBe:2fvc, PDBj:2fvc
PDBsum2fvc
PubMed16451063
UniProtQ99AU2

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