Structure of PDB 5trh Chain A Binding Site BS02

Receptor Information
>5trh Chain A (length=550) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
SMSYTWTGALITPCYATTSRSASLRQKKVTFDRLQVLDDHYRDVLKEMKA
KASTVKAKLLSVEEACKLTPPHSARSKFGYGAKDVRNLSSKAVNHIRSVW
KDLLEDTETPIDTTIMAKNEVFCVQPEKGGRKPARLIVFPDLGVRVCEKM
ALYDVVSTLPQAVMGSSYGFQYSPGQRVEFLVNAWKAKKCPMGFAYDTRC
FDSTVTENDIRVEESIYQCCDLAPEARQAIRSLTERLYIGGPLTNSKGQN
CGYRRCRASGVLTTSCGNTLTCYLKAAAACRAAKLQDCTMLVCGDDLVVI
CESAGTQEDEASLRAFTEAMTRYSAPPGDPPKPEYDLELITSCSSNVSVA
HDASGKRVYYLTRDPTTPLARAAWETARHTPVNSWLGNIIMYAPTLWARM
ILMTHFFSILLAQEQLEKALDCQIYGACYSIEPLDLPQIIQRLHGLSAFS
LHSYSPGEINRVASCLRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGK
YLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLSRARPRWFM
Ligand information
Ligand ID7HL
InChIInChI=1S/C21H16ClNO4/c22-16-11-9-14(10-12-16)13-27-18-8-4-7-17(21(25)26)19(18)23-20(24)15-5-2-1-3-6-15/h1-12H,13H2,(H,23,24)(H,25,26)
InChIKeyYSFMDHPNWDFPGO-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01c3c(C(Nc1c(cccc1OCc2ccc(cc2)Cl)C(=O)O)=O)cccc3
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)Nc2c(cccc2OCc3ccc(cc3)Cl)C(=O)O
CACTVS 3.385OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1NC(=O)c3ccccc3
FormulaC21 H16 Cl N O4
Name2-[(benzenecarbonyl)amino]-3-[(4-chlorophenyl)methoxy]benzoic acid
ChEMBLCHEMBL3902813
DrugBank
ZINCZINC000146059095
PDB chain5trh 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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PDB5trh Discovery and initial optimization of alkoxyanthranilic acid derivatives as inhibitors of HCV NS5B polymerase.
Resolution2.7 Å
Binding residue
(original residue number in PDB)		F193 C366 G410 M414 Y415 Y448 G449
Binding residue
(residue number reindexed from 1)		F170 C343 G387 M391 Y392 Y425 G426
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.08,IC50=8.4uM
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:5trh, PDBe:5trh, PDBj:5trh
PDBsum5trh
PubMed27908764
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

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