Structure of PDB 5trj Chain A Binding Site BS02

Receptor Information
>5trj Chain A (length=551) [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 ID7HO
InChIInChI=1S/C23H18ClNO7/c24-15-10-8-14(9-11-15)12-31-19-7-3-5-17(23(29)30)21(19)25-22(28)16-4-1-2-6-18(16)32-13-20(26)27/h1-11H,12-13H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyUUTYKXCXDYRGKN-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(Oc1c(c(ccc1)C(=O)O)NC(=O)c2ccccc2OCC(O)=O)c3ccc(cc3)Cl
CACTVS 3.385OC(=O)COc1ccccc1C(=O)Nc2c(OCc3ccc(Cl)cc3)cccc2C(O)=O
OpenEye OEToolkits 2.0.6c1ccc(c(c1)C(=O)Nc2c(cccc2OCc3ccc(cc3)Cl)C(=O)O)OCC(=O)O
FormulaC23 H18 Cl N O7
Name2-{[2-(carboxymethoxy)benzene-1-carbonyl]amino}-3-[(4-chlorophenyl)methoxy]benzoic acid
ChEMBLCHEMBL3957330
DrugBank
ZINCZINC000584905453
PDB chain5trj 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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PDB5trj Discovery and initial optimization of alkoxyanthranilic acid derivatives as inhibitors of HCV NS5B polymerase.
Resolution2.57 Å
Binding residue
(original residue number in PDB)		F193 P197 C316 C366 S368 L384 R386 G410 N411 M414 Y415 Q446 Y448 G449
Binding residue
(residue number reindexed from 1)		F171 P175 C294 C344 S346 L362 R364 G388 N389 M392 Y393 Q424 Y426 G427
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.92,IC50=1.2uM
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:5trj, PDBe:5trj, PDBj:5trj
PDBsum5trj
PubMed27908764
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

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