Structure of PDB 3hkw Chain C Binding Site BS01

Receptor Information
>3hkw Chain C (length=560) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYSWTGALVTPCAAEEQKLPINALSNSLLRHHNMVYSTTSRSACQRQK
KVTFDRLQVLDSHYQDVLKEVKAAASKVKANLLSVEEACSLTPPHSARSK
FGYGAKDVRCHARKAVTHINSVWKDLLEDSVTPIDTTIMAKNEVFCVQGG
RKPARLIVFPDLGVRVCEKMALYDVVSKLPQAVMGSSYGFQYSPGQRVEF
LVQAWKSKKSPMGFSYDTRCFDSTVTESDIRTEEAIYQCCDLDPQARVAI
KSLTERLYVGGPLTNSKGENCGYRRCRASGVLTTSCGNTLTCYIKARAAC
RAAGLQDCTMLVCGDDLVVICESAGVQEDAASLRAFTEAMTRYSAPPGDP
PQPEYDLELITSCSSNVSVAHDGAGKRVYYLTRDPTTPLARAAWETARHT
PVNSWLGNIIMFAPTLWARMILMTHFFSVLIARDQLEQALDCEIYGACYS
IEPLDLPPIIQRLHGLSAFSLHSYSPGEINRVAACLRKLGVPPLRAWRHR
ARSVRAKLLSRGGRAAICGKYLFNWAVRTKLKLTPIAAAGQLDLSGWFTA
GYSGGDIYHS
Ligand information
Ligand IDIX6
InChIInChI=1S/C30H32FN3O6S/c1-16(2)14-39-19-10-11-20(21(31)12-19)27-28-22(13-30(5,6)15-41(28,37)38)33-26-23(8-7-9-24(26)35)34(27)29(36)25-17(3)40-18(4)32-25/h7-12,27,33,35H,1,13-15H2,2-6H3/t27-/m0/s1
InChIKeyNNKOFEVRZHVHLU-MHZLTWQESA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C([C@@H]2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)C)O
OpenEye OEToolkits 1.5.0Cc1c(nc(o1)C)C(=O)N2c3cccc(c3NC4=C(C2c5ccc(cc5F)OCC(=C)C)S(=O)(=O)CC(C4)(C)C)O
CACTVS 3.341CC(=C)COc1ccc([C@@H]2N(C(=O)c3nc(C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C)C5)c(F)c1
ACDLabs 10.04Fc1cc(OCC(=C)/C)ccc1C4C5=C(Nc2c(O)cccc2N4C(=O)c3nc(oc3C)C)CC(CS5(=O)=O)(C)C
CACTVS 3.341CC(=C)COc1ccc([CH]2N(C(=O)c3nc(C)oc3C)c4cccc(O)c4NC5=C2[S](=O)(=O)CC(C)(C)C5)c(F)c1
FormulaC30 H32 F N3 O6 S
Name(11S)-10-[(2,5-dimethyl-1,3-oxazol-4-yl)carbonyl]-11-{2-fluoro-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydrothiopyrano[3,2-b][1,5]benzodiazepin-6-ol 1,1-dioxide
ChEMBL
DrugBank
ZINCZINC000103546563
PDB chain3hkw Chain C Residue 579 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB3hkw 1a/1b subtype profiling of nonnucleoside polymerase inhibitors of hepatitis C virus
Resolution1.55 Å
Binding residue
(original residue number in PDB)		R200 C366 S367 N411 M414 F415 Y448 S556
Binding residue
(residue number reindexed from 1)		R197 C363 S364 N408 M411 F412 Y445 S553
Annotation score1
Binding affinityMOAD: Kd=80nM
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:3hkw, PDBe:3hkw, PDBj:3hkw
PDBsum3hkw
PubMed20071590
UniProtP26664|POLG_HCV1 Genome polyprotein

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