Structure of PDB 3cj2 Chain B Binding Site BS01

Receptor Information
>3cj2 Chain B (length=557) Species: 31647 (Hepatitis C virus subtype 1b) [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 IDSX3
InChIInChI=1S/C14H19BrN2O/c1-9-5-10(2)8-17(7-9)14(18)12-6-11(15)3-4-13(12)16/h3-4,6,9-10H,5,7-8,16H2,1-2H3/t9-,10+
InChIKeyIUPOWBZLJSPZFT-AOOOYVTPSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C(c1cc(Br)ccc1N)N2CC(CC(C)C2)C
OpenEye OEToolkits 1.5.0CC1CC(CN(C1)C(=O)c2cc(ccc2N)Br)C
OpenEye OEToolkits 1.5.0C[C@@H]1C[C@@H](CN(C1)C(=O)c2cc(ccc2N)Br)C
CACTVS 3.341C[CH]1C[CH](C)CN(C1)C(=O)c2cc(Br)ccc2N
CACTVS 3.341C[C@@H]1C[C@H](C)CN(C1)C(=O)c2cc(Br)ccc2N
FormulaC14 H19 Br N2 O
Name4-bromo-2-{[(3R,5S)-3,5-dimethylpiperidin-1-yl]carbonyl}aniline
ChEMBLCHEMBL402626
DrugBankDB08579
ZINC
PDB chain3cj2 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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PDB3cj2 Fragment-based discovery of hepatitis C virus NS5b RNA polymerase inhibitors.
Resolution1.75 Å
Binding residue
(original residue number in PDB)		L419 R422 M423 R501 W528
Binding residue
(residue number reindexed from 1)		L414 R417 M418 R496 W523
Annotation score1
Binding affinityMOAD: Kd=14uM
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:3cj2, PDBe:3cj2, PDBj:3cj2
PDBsum3cj2
PubMed18400495
UniProtP26663|POLG_HCVBK Genome polyprotein

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