Structure of PDB 5pzn Chain A Binding Site BS02

Receptor Information
>5pzn Chain A (length=545) Species: 333284 (Hepatitis C virus (isolate Con1)) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCVYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMK
AKASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSV
WKDLLEDTETPIDTTIMAKNEVFCGRKPARLIVFPDLGVRVCEKMALYDV
VSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRCFDSTV
TENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQNCGYRR
CRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVICESAG
TQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVAHDASG
KRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTH
FFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFSLHSYS
PGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNW
AVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLSRARPRWFM
Ligand information
Ligand ID8XP
InChIInChI=1S/C27H25FN2O3/c1-27(2,3)30-25(31)19-7-5-6-17(14-19)18-10-13-22-21(15-18)23(26(32)29-4)24(33-22)16-8-11-20(28)12-9-16/h5-15H,1-4H3,(H,29,32)(H,30,31)
InChIKeyBTCDHBMCIQJLRL-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CNC(=O)c1c(oc2ccc(cc12)c3cccc(c3)C(=O)NC(C)(C)C)c4ccc(F)cc4
OpenEye OEToolkits 2.0.6CC(C)(C)NC(=O)c1cccc(c1)c2ccc3c(c2)c(c(o3)c4ccc(cc4)F)C(=O)NC
ACDLabs 12.01c1(cccc(C(NC(C)(C)C)=O)c1)c2cc4c(cc2)oc(c3ccc(cc3)F)c4C(NC)=O
FormulaC27 H25 F N2 O3
Name5-[3-(tert-butylcarbamoyl)phenyl]-2-(4-fluorophenyl)-N-methyl-1-benzofuran-3-carboxamide
ChEMBLCHEMBL4098643
DrugBank
ZINC
PDB chain5pzn Chain A Residue 602 [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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PDB5pzn Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.
Resolution2.25 Å
Binding residue
(original residue number in PDB)		F193 P197 R200 L204 L314 I363 S365 C366 S368 M414 Y448 Y452
Binding residue
(residue number reindexed from 1)		F165 P169 R172 L176 L286 I335 S337 C338 S340 M386 Y420 Y424
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.39,IC50=0.041uM
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:5pzn, PDBe:5pzn, PDBj:5pzn
PDBsum5pzn
PubMed28430437
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

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