Structure of PDB 2wcx Chain A Binding Site BS03

Receptor Information
>2wcx Chain A (length=512) Species: 11105 (Hepatitis C virus (isolate BK)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLMVYATTSRSAGLRQKKVTFDRLQVLDDHY
RDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSKFGYGAKDVRNLSSK
AVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVGRKPARLIVFPDLGVRV
CEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSY
DTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKSLTERLYIGGPLTNS
KGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRAAKLQDCTMLVNGDD
LVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQPEYDLELITSCSSN
VSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTL
WARMILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIERLHGL
SAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAA
TCGKYLFNWAVK
Ligand information
Ligand IDVGC
InChIInChI=1S/C20H21NO2S/c1-21-15-12-16(20(22)23)24-19(15)17(13-8-4-2-5-9-13)18(21)14-10-6-3-7-11-14/h3,6-7,10-13H,2,4-5,8-9H2,1H3,(H,22,23)
InChIKeyBNIGSPMLDODEAJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(O)c1sc2c(c(n(c2c1)C)c3ccccc3)C4CCCCC4
CACTVS 3.352Cn1c2cc(sc2c(C3CCCCC3)c1c4ccccc4)C(O)=O
OpenEye OEToolkits 1.6.1Cn1c2cc(sc2c(c1c3ccccc3)C4CCCCC4)C(=O)O
FormulaC20 H21 N O2 S
Name6-CYCLOHEXYL-4-METHYL-5-PHENYL-4H-THIENO[3,2-B]PYRROLE-2-CARBOXYLIC ACID
ChEMBLCHEMBL1236660
DrugBank
ZINCZINC000038317700
PDB chain2wcx Chain A Residue 1534 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB2wcx Optimization of Thienopyrrole-Based Finger-Loop Inhibitors of the Hepatitis C Virus Ns5B Polymerase.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		V37 L392 A393 A395 A396 H428 L492 V494 P495 R503
Binding residue
(residue number reindexed from 1)		V23 L373 A374 A376 A377 H409 L473 V475 P476 R484
Annotation score1
Binding affinityMOAD: ic50=0.025uM
PDBbind-CN: -logKd/Ki=7.60,IC50=25nM
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:2wcx, PDBe:2wcx, PDBj:2wcx
PDBsum2wcx
PubMed19672916
UniProtP26663|POLG_HCVBK Genome polyprotein

[Back to BioLiP]