Structure of PDB 3mf5 Chain B Binding Site BS01

Receptor Information
>3mf5 Chain B (length=557) 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
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWFVAGY
SGGDIYH
Ligand information
Ligand IDHJZ
InChIInChI=1S/C24H24O2S/c1-16-11-13-17(14-12-16)19-9-5-6-10-20(19)21-15-22(27-23(21)24(25)26)18-7-3-2-4-8-18/h2-10,15-17H,11-14H2,1H3,(H,25,26)/t16-,17-
InChIKeyXAWPFEPCAOCGHU-QAQDUYKDSA-N
SMILES
SoftwareSMILES
CACTVS 3.370C[C@H]1CC[C@@H](CC1)c2ccccc2c3cc(sc3C(O)=O)c4ccccc4
CACTVS 3.370C[CH]1CC[CH](CC1)c2ccccc2c3cc(sc3C(O)=O)c4ccccc4
ACDLabs 12.01O=C(O)c3sc(cc3c1c(cccc1)C2CCC(C)CC2)c4ccccc4
OpenEye OEToolkits 1.7.0CC1CCC(CC1)c2ccccc2c3cc(sc3C(=O)O)c4ccccc4
FormulaC24 H24 O2 S
Name3-[2-(trans-4-methylcyclohexyl)phenyl]-5-phenylthiophene-2-carboxylic acid
ChEMBLCHEMBL1210212
DrugBank
ZINC
PDB chain3mf5 Chain B Residue 571 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3mf5 Cyclic amide bioisosterism: Strategic application to the design and synthesis of HCV NS5B polymerase inhibitors.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 S476 Y477 I482 L497 R501 W528
Binding residue
(residue number reindexed from 1)		L414 R417 M418 S471 Y472 I477 L492 R496 W523
Annotation score1
Binding affinityMOAD: ic50=0.042uM
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:3mf5, PDBe:3mf5, PDBj:3mf5
PDBsum3mf5
PubMed20584604
UniProtP26663|POLG_HCVBK Genome polyprotein

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