Structure of PDB 4mia Chain B Binding Site BS01

Receptor Information
>4mia Chain B (length=545) Species: 11105 (Hepatitis C virus (isolate BK)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPFVAGYSGGDIYH
Ligand information
Ligand ID28L
InChIInChI=1S/C27H29N3O5S/c1-27(2,3)22-14-20(19-11-12-23(34-4)29-26(19)31)24-21(25(22)35-5)13-17(15-28-24)16-7-9-18(10-8-16)30-36(6,32)33/h7-11,13-15,30H,12H2,1-6H3
InChIKeyWIFOHKJFYGHEDH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385COC1=NC(=O)C(=CC1)c2cc(c(OC)c3cc(cnc23)c4ccc(N[S](C)(=O)=O)cc4)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)(C)c1cc(c2c(c1OC)cc(cn2)c3ccc(cc3)NS(=O)(=O)C)C4=CCC(=NC4=O)OC
ACDLabs 12.01O=C4N=C(OC)CC=C4c3cc(c(OC)c2c3ncc(c1ccc(NS(=O)(=O)C)cc1)c2)C(C)(C)C
FormulaC27 H29 N3 O5 S
NameN-{4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-2,5-dihydropyridin-3-yl)quinolin-3-yl]phenyl}methanesulfonamide
ChEMBL
DrugBank
ZINCZINC000098208109
PDB chain4mia Chain B Residue 602 [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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PDB4mia Discovery of N-[4-[6-tert-butyl-5-methoxy-8-(6-methoxy-2-oxo-1H-pyridin-3-yl)-3-quinolyl]phenyl]methanesulfonamide (RG7109), a potent inhibitor of the hepatitis C virus NS5B polymerase.
Resolution2.8 Å
Binding residue
(original residue number in PDB)		F193 N291 N316 G317 D318 C366 S368 N411 M414 Y415 Q446 I447 Y448 S556
Binding residue
(residue number reindexed from 1)		F188 N286 N311 G312 D313 C361 S363 N406 M409 Y410 Q441 I442 Y443 S539
Annotation score1
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:4mia, PDBe:4mia, PDBj:4mia
PDBsum4mia
PubMed24195700
UniProtP26663|POLG_HCVBK Genome polyprotein

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