Structure of PDB 3tyv Chain A Binding Site BS01

Receptor Information
>3tyv Chain A (length=563) Species: 420174 (Hepatitis C virus isolate HC-J4) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINPLSNSLLRHHNMVYATTSRSASLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSIEEACKLTPPHSAKSK
FGYGAKDVRNLSSRAVNHIRSVWEDLLEDTETPIDTTIMAKSEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQAVMGSSYGFQYSPKQRVEFLV
NTWKSKKCPMGFSYDTRCFDSTVTESDIRVEESIYQCCDLAPEARQAIRS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKATAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAAALRAFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPI
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLGKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFTLHSYSPGEINRVASCLRKLGVPPLRTWRHRAR
SVRAKLLSQGGRAAICGRYLFNWAVRTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYHSLSRAR
Ligand information
Ligand IDHI3
InChIInChI=1S/C25H20F3N3O4S/c1-13-9-18-21(11-20(13)28)31(12-14-10-15(26)4-7-19(14)27)23(22(18)17-3-2-8-29-24(17)32)25(33)30-36(34,35)16-5-6-16/h2-4,7-11,16H,5-6,12H2,1H3,(H,29,32)(H,30,33)
InChIKeyGXKRHWPFLHJAKI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.370Cc1cc2c(cc1F)n(Cc3cc(F)ccc3F)c(C(=O)N[S](=O)(=O)C4CC4)c2C5=CC=CNC5=O
ACDLabs 12.01O=S(=O)(NC(=O)c2c(c1cc(c(F)cc1n2Cc3cc(F)ccc3F)C)C4=CC=CNC4=O)C5CC5
OpenEye OEToolkits 1.7.2Cc1cc2c(cc1F)n(c(c2C3=CC=CNC3=O)C(=O)NS(=O)(=O)C4CC4)Cc5cc(ccc5F)F
FormulaC25 H20 F3 N3 O4 S
NameN-(cyclopropylsulfonyl)-1-(2,5-difluorobenzyl)-6-fluoro-5-methyl-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
ChEMBLCHEMBL2011266
DrugBank
ZINCZINC000084603192
PDB chain3tyv Chain A Residue 578 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3tyv Structure-Activity Relationship (SAR) Development and Discovery of Potent Indole-Based Inhibitors of the Hepatitis C Virus (HCV) NS5B Polymerase.
Resolution1.65 Å
Binding residue
(original residue number in PDB)		F193 C366 S367 G410 M414 Y415 Q446 I447 Y448 S556
Binding residue
(residue number reindexed from 1)		F188 C361 S362 G405 M409 Y410 Q441 I442 Y443 S551
Annotation score1
Binding affinityMOAD: ic50=0.008uM
PDBbind-CN: -logKd/Ki=8.10,IC50=0.008uM
Enzymatic activity
Enzyme Commision number 2.7.7.48: RNA-directed RNA polymerase.
3.4.21.98: hepacivirin.
3.4.22.-
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:3tyv, PDBe:3tyv, PDBj:3tyv
PDBsum3tyv
PubMed22148957
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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