Structure of PDB 5pzl Chain A Binding Site BS02

Receptor Information
>5pzl Chain A (length=551) 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
KYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLSRARPRWF
M
Ligand information
Ligand ID8XV
InChIInChI=1S/C23H21FN4O6S/c24-13-3-6-17-15(9-13)21(30)20(23(31)28(17)8-7-12-1-2-12)22-26-16-5-4-14(34-11-19(25)29)10-18(16)35(32,33)27-22/h3-6,9-10,12,30H,1-2,7-8,11H2,(H2,25,29)(H,26,27)
InChIKeyKGIYADYGSQVIFX-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1cc2c(cc1OCC(=O)N)S(=O)(=O)N=C(N2)C3=C(c4cc(ccc4N(C3=O)CCC5CC5)F)O
CACTVS 3.385NC(=O)COc1ccc2NC(=N[S](=O)(=O)c2c1)C3=C(O)c4cc(F)ccc4N(CCC5CC5)C3=O
ACDLabs 12.01c15c(C(O)=C(C(=O)N1CCC2CC2)C4=NS(c3cc(ccc3N4)OCC(=O)N)(=O)=O)cc(cc5)F
FormulaC23 H21 F N4 O6 S
Name2-({3-[1-(2-cyclopropylethyl)-6-fluoro-4-hydroxy-2-oxo-1,2-dihydroquinolin-3-yl]-1,1-dioxo-1,4-dihydro-1lambda~6~,2,4-benzothiadiazin-7-yl}oxy)acetamide
ChEMBLCHEMBL1085893
DrugBank
ZINCZINC000101323394
PDB chain5pzl 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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PDB5pzl Discovery of a Hepatitis C Virus NS5B Replicase Palm Site Allosteric Inhibitor (BMS-929075) Advanced to Phase 1 Clinical Studies.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		F193 R200 N291 C316 D318 C366 G410 M414 Y415 Y448 S556
Binding residue
(residue number reindexed from 1)		F171 R178 N269 C294 D296 C344 G388 M392 Y393 Y426 S534
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:5pzl, PDBe:5pzl, PDBj:5pzl
PDBsum5pzl
PubMed28430437
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

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