Structure of PDB 4kai Chain A Binding Site BS02

Receptor Information
>4kai Chain A (length=552) Species: 31647 (Hepatitis C virus subtype 1b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCAAEESKLPINALSNSLLRHHNMVYATTSRSAGQRQK
KVTFDRLQVLDDHYRDVLKEMKAKASTVKAKLLSVEEACKLTPPHSAKSK
YGYGAKDVRNLSSRAVNHIHSVWKDLLEDTVTPIDTTIMAKNEVFCVQPR
KPARLIVFPDLGVRVCEKMALYDVVSTLPQVVMGSSYGFQYSPGQRVEFL
VNTWKSKKNPMGFSYDTRCFDSTVTENDIRVEESIYQCCDLAPEARQAIK
SLTERLYIGGPLTNSKGQNCGYRRCRASGVLTTSCGNTLTCYLKASAACR
AAKLQDCTMLVNGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPP
QPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTP
VNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSI
EPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRA
RSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPGWFVAGYSGGDIYH
SL
Ligand information
Ligand ID1PV
InChIInChI=1S/C27H25BF2N2O6S/c1-31-27(33)25-20-12-19(16-4-5-16)23(13-24(20)38-26(25)17-6-8-18(29)9-7-17)32(39(2,36)37)14-15-3-10-21(28(34)35)22(30)11-15/h3,6-13,16,34-35H,4-5,14H2,1-2H3,(H,31,33)
InChIKeyGDSKPIAEYNJODX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1c(B(O)O)ccc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C
OpenEye OEToolkits 1.7.6B(c1ccc(cc1F)CN(c2cc3c(cc2C4CC4)c(c(o3)c5ccc(cc5)F)C(=O)NC)S(=O)(=O)C)(O)O
CACTVS 3.370CNC(=O)c1c(oc2cc(N(Cc3ccc(B(O)O)c(F)c3)[S](C)(=O)=O)c(cc12)C4CC4)c5ccc(F)cc5
FormulaC27 H25 B F2 N2 O6 S
Name[4-({[5-cyclopropyl-2-(4-fluorophenyl)-3-(methylcarbamoyl)-1-benzofuran-6-yl](methylsulfonyl)amino}methyl)-2-fluorophenyl]boronic acid;
GSK5852
ChEMBLCHEMBL3121193
DrugBank
ZINC
PDB chain4kai Chain A Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kai Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)
S476 Y477 L497 R501
Binding residue
(residue number reindexed from 1)
S472 Y473 L493 R497
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.30,IC50=50nM
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:4kai, PDBe:4kai, PDBj:4kai
PDBsum4kai
PubMed23672667
UniProtP26663|POLG_HCVBK Genome polyprotein

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