Structure of PDB 4kbi Chain B Binding Site BS01

Receptor Information
>4kbi Chain B (length=545) 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
AAKLQDCTMLVYGDDLVVICESAGTQEDAASLRVFTEAMTRYSAPPGDPP
QPEYDLELITSCSSNVSVAHDASGKRVYYLTRDPTTPLARAAWETARHTP
VNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQLEKALDCQIYGACYSI
EPLDLPQIIERLHGLSAFSLHSYSPGEINRVASCLRKLGVPPLRVWRHRA
RSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTPIPGYSGGDIYH
Ligand information
Ligand ID1C0
InChIInChI=1S/C28H25BF2N2O6S/c1-32-28(34)25-21-11-20(16-3-4-16)23(12-24(21)39-27(25)17-5-7-19(30)8-6-17)33(40(2,36)37)13-15-9-18-14-38-29(35)26(18)22(31)10-15/h5-12,16,35H,3-4,13-14H2,1-2H3,(H,32,34)
InChIKeyBYQYZNOLMVIJLY-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01Fc1c6B(O)OCc6cc(c1)CN(c4c(cc2c(oc(c2C(=O)NC)c3ccc(F)cc3)c4)C5CC5)S(=O)(=O)C
OpenEye OEToolkits 1.7.6B1(c2c(cc(cc2F)CN(c3cc4c(cc3C5CC5)c(c(o4)c6ccc(cc6)F)C(=O)NC)S(=O)(=O)C)CO1)O
CACTVS 3.370CNC(=O)c1c(oc2cc(N(Cc3cc(F)c4B(O)OCc4c3)[S](C)(=O)=O)c(cc12)C5CC5)c6ccc(F)cc6
FormulaC28 H25 B F2 N2 O6 S
Name5-cyclopropyl-6-{[(7-fluoro-1-hydroxy-1,3-dihydro-2,1-benzoxaborol-5-yl)methyl](methylsulfonyl)amino}-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
ChEMBLCHEMBL3121194
DrugBank
ZINCZINC000204848294
PDB chain4kbi Chain B Residue 601 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4kbi Discovery of a Potent Boronic Acid Derived Inhibitor of the HCV RNA-Dependent RNA Polymerase.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		R200 L204 L314 Y316 I363 S365 C366 S368 M414 Y415 Y448
Binding residue
(residue number reindexed from 1)		R196 L200 L310 Y312 I359 S361 C362 S364 M410 Y411 Y444
Annotation score1
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:4kbi, PDBe:4kbi, PDBj:4kbi
PDBsum4kbi
PubMed23672667
UniProtP26663|POLG_HCVBK Genome polyprotein

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