Structure of PDB 5tri Chain A Binding Site BS02

Receptor Information
>5tri Chain A (length=542) [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
KYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSL
Ligand information
Ligand ID7HM
InChIInChI=1S/C22H16ClNO4/c23-16-10-8-14(9-11-16)13-28-19-7-3-6-18(22(26)27)20(19)24-12-15-4-1-2-5-17(15)21(24)25/h1-11H,12-13H2,(H,26,27)
InChIKeyCZTVXWXZRFSBPJ-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01C(Oc1c(c(ccc1)C(O)=O)N2Cc3c(C2=O)cccc3)c4ccc(cc4)Cl
CACTVS 3.385OC(=O)c1cccc(OCc2ccc(Cl)cc2)c1N3Cc4ccccc4C3=O
OpenEye OEToolkits 2.0.6c1ccc2c(c1)CN(C2=O)c3c(cccc3OCc4ccc(cc4)Cl)C(=O)O
FormulaC22 H16 Cl N O4
Name3-[(4-chlorophenyl)methoxy]-2-(1-oxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
ChEMBLCHEMBL3947576
DrugBank
ZINCZINC000584905358
PDB chain5tri 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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PDB5tri Discovery and initial optimization of alkoxyanthranilic acid derivatives as inhibitors of HCV NS5B polymerase.
Resolution2.3 Å
Binding residue
(original residue number in PDB)		F193 R200 C366 L384 G410 M414 Y415 Y448
Binding residue
(residue number reindexed from 1)		F171 R178 C344 L362 G388 M392 Y393 Y426
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.06,IC50=8.7uM
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:5tri, PDBe:5tri, PDBj:5tri
PDBsum5tri
PubMed27908764
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

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