Structure of PDB 3hhk Chain B Binding Site BS01

Receptor Information
>3hhk Chain B (length=563) Species: 31647 (Hepatitis C virus subtype 1b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGLRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
FGYGAKDVRNLSSKAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPE
KGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQR
VEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEAR
QAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKAS
AACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPP
GDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETA
RHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGA
CYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVW
RHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPAASQLDLSGW
FVAGYSGGDIYHS
Ligand information
Ligand ID77Z
InChIInChI=1S/C23H26N4O6S/c1-13(2)9-10-27-17-6-4-3-5-15(17)21(29)20(23(27)30)22-25-16-8-7-14(33-12-19(24)28)11-18(16)34(31,32)26-22/h3-8,11,13,20,22,25-26H,9-10,12H2,1-2H3,(H2,24,28)/t20-,22-/m1/s1
InChIKeyBIRTVLIYTDXUDJ-IFMALSPDSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0CC(C)CCN1c2ccccc2C(=O)C(C1=O)[C@@H]3Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N
CACTVS 3.341CC(C)CCN1C(=O)[CH]([CH]2Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)C(=O)c4ccccc14
OpenEye OEToolkits 1.5.0CC(C)CCN1c2ccccc2C(=O)C(C1=O)C3Nc4ccc(cc4S(=O)(=O)N3)OCC(=O)N
CACTVS 3.341CC(C)CCN1C(=O)[C@@H]([C@@H]2Nc3ccc(OCC(N)=O)cc3[S](=O)(=O)N2)C(=O)c4ccccc14
ACDLabs 10.04O=C2c1ccccc1N(C(=O)C2C4Nc3c(cc(OCC(=O)N)cc3)S(=O)(=O)N4)CCC(C)C
FormulaC23 H26 N4 O6 S
Name2-({(3R)-3-[(3S)-1-(3-methylbutyl)-2,4-dioxo-1,2,3,4-tetrahydroquinolin-3-yl]-1,1-dioxido-3,4-dihydro-2H-1,2,4-benzothiadiazin-7-yl}oxy)acetamide
ChEMBL
DrugBank
ZINCZINC000058660753
PDB chain3hhk Chain B Residue 564 [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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PDB3hhk Substituted benzothiadizine inhibitors of Hepatitis C virus polymerase.
Resolution1.7 Å
Binding residue
(original residue number in PDB)		F193 N291 N316 D318 C366 S368 L384 M414 Y415 Y448 S556
Binding residue
(residue number reindexed from 1)		F193 N291 N316 D318 C366 S368 L384 M414 Y415 Y448 S556
Annotation score1
Binding affinityMOAD: ic50=6nM
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

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:3hhk, PDBe:3hhk, PDBj:3hhk
PDBsum3hhk
PubMed19515564
UniProtQ99AU2

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