Structure of PDB 3cj3 Chain B Binding Site BS01

Receptor Information
>3cj3 Chain B (length=562) Species: 31647 (Hepatitis C virus subtype 1b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQ
KKVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKS
KFGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQP
EGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRV
EFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQ
AIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASA
ACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPG
DPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETAR
HTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGAC
YSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWR
HRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASRLDLSGWF
VAGYSGGDIYHS
Ligand information
Ligand IDSX4
InChIInChI=1S/C18H18BrClN2O/c19-13-7-8-17(21)15(11-13)18(23)22-9-3-5-14(22)10-12-4-1-2-6-16(12)20/h1-2,4,6-8,11,14H,3,5,9-10,21H2/t14-/m1/s1
InChIKeyJEGGWFHNKPRKTO-CQSZACIVSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0c1ccc(c(c1)CC2CCCN2C(=O)c3cc(ccc3N)Br)Cl
ACDLabs 10.04O=C(c1cc(Br)ccc1N)N2CCCC2Cc3ccccc3Cl
OpenEye OEToolkits 1.5.0c1ccc(c(c1)C[C@H]2CCCN2C(=O)c3cc(ccc3N)Br)Cl
CACTVS 3.341Nc1ccc(Br)cc1C(=O)N2CCC[CH]2Cc3ccccc3Cl
CACTVS 3.341Nc1ccc(Br)cc1C(=O)N2CCC[C@@H]2Cc3ccccc3Cl
FormulaC18 H18 Br Cl N2 O
Name4-bromo-2-{[(2R)-2-(2-chlorobenzyl)pyrrolidin-1-yl]carbonyl}aniline
ChEMBL
DrugBankDB08580
ZINCZINC000024978144
PDB chain3cj3 Chain B Residue 572 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3cj3 Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Resolution1.87 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 H475 S476 Y477 I482 R501 W528
Binding residue
(residue number reindexed from 1)		L418 R421 M422 H474 S475 Y476 I481 R500 W527
Annotation score1
Binding affinityMOAD: ic50=57uM
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:3cj3, PDBe:3cj3, PDBj:3cj3
PDBsum3cj3
PubMed18400495
UniProtP26663|POLG_HCVBK Genome polyprotein

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