Structure of PDB 2jc1 Chain B Binding Site BS01

Receptor Information
>2jc1 Chain B (length=545) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSASLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGVQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTLTPIWFVAGYSGGDIYHS
Ligand information
Ligand ID698
InChIInChI=1S/C24H30N2O5S/c1-14(2)12-24(22(30)31)13-17(21(28)29)18(19-25-10-11-32-19)26(24)20(27)15-6-8-16(9-7-15)23(3,4)5/h6-11,14,17-18H,12-13H2,1-5H3,(H,28,29)(H,30,31)/t17-,18+,24-/m0/s1
InChIKeySWYJAQWTBADJTB-RHGYRFJNSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(C)C[C]1(C[CH]([CH](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)C(O)=O)C(O)=O
OpenEye OEToolkits 1.5.0CC(C)CC1(CC(C(N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)C(=O)O)C(=O)O
OpenEye OEToolkits 1.5.0CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3nccs3)C(=O)O)C(=O)O
CACTVS 3.341CC(C)C[C@]1(C[C@@H]([C@@H](N1C(=O)c2ccc(cc2)C(C)(C)C)c3sccn3)C(O)=O)C(O)=O
ACDLabs 10.04O=C(O)C3CC(N(C(=O)c1ccc(cc1)C(C)(C)C)C3c2nccs2)(C(=O)O)CC(C)C
FormulaC24 H30 N2 O5 S
Name(2S,4S,5R)-1-(4-TERT-BUTYLBENZOYL)-2-ISOBUTYL-5-(1,3-THIAZOL-2-YL)PYRROLIDINE-2,4-DICARBOXYLIC ACID
ChEMBLCHEMBL221046
DrugBankDB07199
ZINCZINC000016052234
PDB chain2jc1 Chain B Residue 600 [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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PDB2jc1 Optimization of Novel Acyl Pyrrolidine Inhibitors of Hepatitis C Virus RNA-Dependent RNA Polymerase Leading to a Development Candidate.
Resolution2.0 Å
Binding residue
(original residue number in PDB)		P197 R200 C366 S368 G410 N411 M414 Y415 Q446 Y448 G449
Binding residue
(residue number reindexed from 1)		P192 R195 C361 S363 G405 N406 M409 Y410 Q441 Y443 G444
Annotation score1
Binding affinityMOAD: ic50=3.8uM
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:2jc1, PDBe:2jc1, PDBj:2jc1
PDBsum2jc1
PubMed17269759
UniProtP26663|POLG_HCVBK Genome polyprotein

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