Structure of PDB 3u4r Chain B Binding Site BS01

Receptor Information
>3u4r Chain B (length=558) 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
SGGDIYHS
Ligand information
Ligand ID08F
InChIInChI=1S/C27H23ClN6O6S2/c1-41(37,38)32-18-4-2-5-19(14-18)42(39,40)33-27(36)25-24(20-6-3-10-31-26(20)35)21-13-17(28)7-8-22(21)34(25)15-16-9-11-30-23(29)12-16/h2-14,32H,15H2,1H3,(H2,29,30)(H,31,35)(H,33,36)
InChIKeyCDTLONANIBXQJQ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.2CS(=O)(=O)Nc1cccc(c1)S(=O)(=O)NC(=O)c2c(c3cc(ccc3n2Cc4ccnc(c4)N)Cl)C5=CC=CNC5=O
ACDLabs 12.01O=S(=O)(Nc1cc(ccc1)S(=O)(=O)NC(=O)c3c(c2cc(Cl)ccc2n3Cc4ccnc(N)c4)C5=CC=CNC5=O)C
CACTVS 3.370C[S](=O)(=O)Nc1cccc(c1)[S](=O)(=O)NC(=O)c2n(Cc3ccnc(N)c3)c4ccc(Cl)cc4c2C5=CC=CNC5=O
FormulaC27 H23 Cl N6 O6 S2
Name1-[(2-aminopyridin-4-yl)methyl]-5-chloro-N-({3-[(methylsulfonyl)amino]phenyl}sulfonyl)-3-(2-oxo-1,2-dihydropyridin-3-yl)-1H-indole-2-carboxamide
ChEMBLCHEMBL1934923
DrugBank
ZINCZINC000082164935
PDB chain3u4r Chain B Residue 579 [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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PDB3u4r II. Novel HCV NS5B polymerase inhibitors: Discovery of indole C2 acyl sulfonamides.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		F193 N291 N316 G317 D318 C366 L384 G410 M414 Y415 Q446 I447 Y448 G449 S556
Binding residue
(residue number reindexed from 1)		F188 N286 N311 G312 D313 C361 L379 G405 M409 Y410 Q441 I442 Y443 G444 S551
Annotation score1
Binding affinityMOAD: ic50=0.039uM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3u4r, PDBe:3u4r, PDBj:3u4r
PDBsum3u4r
PubMed22104146
UniProtO92972|POLG_HCVJ4 Genome polyprotein

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