Structure of PDB 4ih6 Chain A Binding Site BS01

Receptor Information
>4ih6 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 ID1EP
InChIInChI=1S/C17H24N2O2/c1-11(2)14-15(20)19(16(21)18-14)10-12-6-8-13(9-7-12)17(3,4)5/h6-9,11,14H,10H2,1-5H3,(H,18,21)/t14-/m0/s1
InChIKeyCTDZHQXPMZUNNH-AWEZNQCLSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C1N(C(=O)NC1C(C)C)Cc2ccc(cc2)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)[C@H]1C(=O)N(C(=O)N1)Cc2ccc(cc2)C(C)(C)C
OpenEye OEToolkits 1.7.6CC(C)C1C(=O)N(C(=O)N1)Cc2ccc(cc2)C(C)(C)C
CACTVS 3.370CC(C)[CH]1NC(=O)N(Cc2ccc(cc2)C(C)(C)C)C1=O
CACTVS 3.370CC(C)[C@@H]1NC(=O)N(Cc2ccc(cc2)C(C)(C)C)C1=O
FormulaC17 H24 N2 O2
Name(5S)-3-(4-tert-butylbenzyl)-5-(propan-2-yl)imidazolidine-2,4-dione
ChEMBL
DrugBank
ZINC
PDB chain4ih6 Chain A Residue 601 [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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PDB4ih6 De novo fragment design: a medicinal chemistry approach to fragment-based lead generation.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		R200 S368 G410 N411 M414 Y415 Q446 I447 Y448
Binding residue
(residue number reindexed from 1)		R195 S363 G405 N406 M409 Y410 Q441 I442 Y443
Annotation score1
Binding affinityMOAD: Kd=18uM
PDBbind-CN: -logKd/Ki=4.74,Kd=18uM
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:4ih6, PDBe:4ih6, PDBj:4ih6
PDBsum4ih6
PubMed23509929
UniProtP26663|POLG_HCVBK Genome polyprotein

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