Structure of PDB 2hwh Chain A Binding Site BS01

Receptor Information
>2hwh Chain A (length=559) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
HHSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYHSL
Ligand information
Ligand IDRNA
InChIInChI=1S/C16H14N2O4S2/c1-10-3-7-13(8-4-10)24(20,21)18-16-17-15(19)14(23-16)9-12-6-5-11(2)22-12/h3-9H,1-2H3,(H,17,18,19)/b14-9-
InChIKeyMXAPQGDBWFYKKX-ZROIWOOFSA-N
SMILES
SoftwareSMILES
ACDLabs 10.04O=C1N=C(S/C1=C\c2oc(cc2)C)NS(=O)(=O)c3ccc(cc3)C
CACTVS 3.341Cc1oc(cc1)C=C2SC(=NC2=O)N[S](=O)(=O)c3ccc(C)cc3
OpenEye OEToolkits 1.5.0Cc1ccc(cc1)S(=O)(=O)NC2=NC(=O)C(=Cc3ccc(o3)C)S2
CACTVS 3.341Cc1oc(cc1)\C=C2/SC(=NC2=O)N[S](=O)(=O)c3ccc(C)cc3
FormulaC16 H14 N2 O4 S2
Name4-METHYL-N-{(5E)-5-[(5-METHYL-2-FURYL)METHYLENE]-4-OXO-4,5-DIHYDRO-1,3-THIAZOL-2-YL}BENZENESULFONAMIDE;
(Z)-4-METHYL-N-(5-((5-METHYLFURAN-2-YL)METHYLENE)-4-OXO-4,5-DIHYDROTHIAZOL-2-YL)BENZENESULFONAMIDE
ChEMBLCHEMBL376044
DrugBankDB08481
ZINCZINC000004591645
PDB chain2hwh Chain A Residue 960 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2hwh Structure-based design of a novel thiazolone scaffold as HCV NS5B polymerase allosteric inhibitors.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		L419 S476 Y477 I482 L497 W528
Binding residue
(residue number reindexed from 1)		L414 S471 Y472 I477 L492 W523
Annotation score1
Binding affinityMOAD: ic50=2uM
PDBbind-CN: -logKd/Ki=5.70,IC50=2.0uM
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:2hwh, PDBe:2hwh, PDBj:2hwh
PDBsum2hwh
PubMed16934455
UniProtP26663|POLG_HCVBK Genome polyprotein

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