Structure of PDB 1nhv Chain A Binding Site BS01

Receptor Information
>1nhv Chain A (length=558) 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
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYHS
Ligand information
Ligand ID154
InChIInChI=1S/C29H21Cl2NO4S/c30-20-10-12-22(23(31)16-20)28(33)32(24(29(34)35)14-18-6-2-1-3-7-18)17-21-11-13-27(37-21)26-15-19-8-4-5-9-25(19)36-26/h1-13,15-16,24H,14,17H2,(H,34,35)/t24-/m0/s1
InChIKeyYBULOUKTPCHXAL-DEOSSOPVSA-N
SMILES
SoftwareSMILES
CACTVS 3.341OC(=O)[CH](Cc1ccccc1)N(Cc2sc(cc2)c3oc4ccccc4c3)C(=O)c5ccc(Cl)cc5Cl
CACTVS 3.341OC(=O)[C@H](Cc1ccccc1)N(Cc2sc(cc2)c3oc4ccccc4c3)C(=O)c5ccc(Cl)cc5Cl
OpenEye OEToolkits 1.5.0c1ccc(cc1)C[C@@H](C(=O)O)N(Cc2ccc(s2)c3cc4ccccc4o3)C(=O)c5ccc(cc5Cl)Cl
ACDLabs 10.04Clc1ccc(c(Cl)c1)C(=O)N(C(C(=O)O)Cc2ccccc2)Cc5sc(c4oc3c(cccc3)c4)cc5
OpenEye OEToolkits 1.5.0c1ccc(cc1)CC(C(=O)O)N(Cc2ccc(s2)c3cc4ccccc4o3)C(=O)c5ccc(cc5Cl)Cl
FormulaC29 H21 Cl2 N O4 S
Name(2S)-2-[(5-BENZOFURAN-2-YL-THIOPHEN-2-YLMETHYL)-(2,4-DICHLORO-BENZOYL)-AMINO]-3-PHENYL-PROPIONIC ACID
ChEMBLCHEMBL278785
DrugBankDB02331
ZINCZINC000014880309
PDB chain1nhv Chain A Residue 5001 [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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PDB1nhv Non-Nucleoside Analogue Inhibitors Bind to an Allosteric Site on HCV NS5B Polymerase: Crystal Structures and Mechanism of Inhibition
Resolution2.9 Å
Binding residue
(original residue number in PDB)		R422 M423 S476 Y477 L497 R501
Binding residue
(residue number reindexed from 1)		R417 M418 S471 Y472 L492 R496
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.66,Ki=2.2uM
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:1nhv, PDBe:1nhv, PDBj:1nhv
PDBsum1nhv
PubMed12509436
UniProtP26663|POLG_HCVBK Genome polyprotein

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