Structure of PDB 2d41 Chain A Binding Site BS01

Receptor Information
>2d41 Chain A (length=558) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQRK
PARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFLV
NTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIKS
LTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACRA
AKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPPQ
PEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTPV
NSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSIE
PLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRAR
SVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGWFVAGY
SGGDIYHS
Ligand information
Ligand IDSNH
InChIInChI=1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)
InChIKeyCMHHNHDPPWDNAH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)c1sc(cc1)c2sc(C(O)=O)c(N[S](=O)(=O)c3ccc(C)cc3C)c2
OpenEye OEToolkits 1.5.0Cc1ccc(c(c1)C)S(=O)(=O)Nc2cc(sc2C(=O)O)c3ccc(s3)C(=O)C
ACDLabs 10.04O=C(O)c2sc(cc2NS(=O)(=O)c1ccc(cc1C)C)c3sc(C(=O)C)cc3
FormulaC19 H17 N O5 S3
Name5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID
ChEMBL
DrugBankDB08556
ZINCZINC000016051918
PDB chain2d41 Chain A Residue 1001 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB2d41 Non-nucleoside Inhibitors Binding to Hepatitis C Virus NS5B Polymerase Reveal a Novel Mechanism of Inhibition
Resolution2.1 Å
Binding residue
(original residue number in PDB)		L419 M423 H475 S476 Y477 I482 L497 R501 W528
Binding residue
(residue number reindexed from 1)		L414 M418 H470 S471 Y472 I477 L492 R496 W523
Annotation score1
Binding affinityMOAD: Ki=0.15uM
PDBbind-CN: -logKd/Ki=6.82,Ki=0.15uM
Enzymatic activity
Enzyme Commision number 3.4.21.98: hepacivirin.
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:2d41, PDBe:2d41, PDBj:2d41
PDBsum2d41
PubMed16828488
UniProtQ99AU2

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