Structure of PDB 5pzk Chain A Binding Site BS02

Receptor Information
>5pzk Chain A (length=541) 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
WKDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEK
MALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTR
CFDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQ
NCGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVV
ICESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSV
AHDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWAR
MILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAF
SLHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCG
KYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHS
Ligand information
Ligand ID2N5
InChIInChI=1S/C20H21FN2O5S/c1-11(2)27-17-9-14-16(10-15(17)23-29(4,25)26)28-19(18(14)20(24)22-3)12-5-7-13(21)8-6-12/h5-11,23H,1-4H3,(H,22,24)
InChIKeyVBRUONUESYTIDA-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=S(=O)(Nc3c(OC(C)C)cc1c(oc(c1C(=O)NC)c2ccc(F)cc2)c3)C
OpenEye OEToolkits 1.7.6CC(C)Oc1cc2c(cc1NS(=O)(=O)C)oc(c2C(=O)NC)c3ccc(cc3)F
CACTVS 3.385CNC(=O)c1c(oc2cc(N[S](C)(=O)=O)c(OC(C)C)cc12)c3ccc(F)cc3
FormulaC20 H21 F N2 O5 S
Name2-(4-fluorophenyl)-N-methyl-6-[(methylsulfonyl)amino]-5-(propan-2-yloxy)-1-benzofuran-3-carboxamide
ChEMBL
DrugBankDB05884
ZINCZINC000038665621
PDB chain5pzk 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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PDB5pzk Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.
Resolution2.2 Å
Binding residue
(original residue number in PDB)		F193 R200 L204 L314 C316 I363 S365 C366 S368 L384 M414 Y415 Y448
Binding residue
(residue number reindexed from 1)		F171 R178 L182 L292 C294 I341 S343 C344 S346 L362 M392 Y393 Y426
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:5pzk, PDBe:5pzk, PDBj:5pzk
PDBsum5pzk
PubMed28430437
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

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