Structure of PDB 2gir Chain A Binding Site BS01

Receptor Information
>2gir Chain A (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 IDNN3
InChIInChI=1S/C22H27NO3S/c1-14(2)23(21(24)17-11-9-15(3)10-12-17)18-13-19(27-20(18)22(25)26)16-7-5-4-6-8-16/h4-8,13-15,17H,9-12H2,1-3H3,(H,25,26)/t15-,17-
InChIKeyRZXQBIKGWSLVEK-JCNLHEQBSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC1CCC(CC1)C(=O)N(c2cc(sc2C(=O)O)c3ccccc3)C(C)C
CACTVS 3.341CC(C)N(C(=O)[CH]1CC[CH](C)CC1)c2cc(sc2C(O)=O)c3ccccc3
CACTVS 3.341CC(C)N(C(=O)[C@H]1CC[C@H](C)CC1)c2cc(sc2C(O)=O)c3ccccc3
ACDLabs 10.04O=C(O)c2sc(cc2N(C(=O)C1CCC(C)CC1)C(C)C)c3ccccc3
FormulaC22 H27 N O3 S
Name3-{ISOPROPYL[(TRANS-4-METHYLCYCLOHEXYL)CARBONYL]AMINO}-5-PHENYLTHIOPHENE-2-CARBOXYLIC ACID
ChEMBLCHEMBL561360
DrugBankDB08279
ZINCZINC000100036573
PDB chain2gir Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2gir Selection and characterization of replicon variants dually resistant to thumb- and palm-binding nonnucleoside polymerase inhibitors of the hepatitis C virus.
Resolution1.9 Å
Binding residue
(original residue number in PDB)		L419 S476 Y477 I482 L497 W528
Binding residue
(residue number reindexed from 1)		L414 S471 Y472 I477 L492 W523
Annotation score1
Binding affinityMOAD: ic50=140nM
BindingDB: IC50=9nM
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:2gir, PDBe:2gir, PDBj:2gir
PDBsum2gir
PubMed16731953
UniProtP26663|POLG_HCVBK Genome polyprotein

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