Structure of PDB 5trk Chain B Binding Site BS02

Receptor Information
>5trk Chain B (length=545) [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
KYLFNWAVRTKLKLTPIPAASQLDLSSWFVAGYSGGDIYHSLSRA
Ligand information
Ligand ID7HH
InChIInChI=1S/C23H19ClN2O5/c24-18-9-6-15(7-10-18)14-31-20-11-8-17(22(29)25-13-21(27)28)12-19(20)26-23(30)16-4-2-1-3-5-16/h1-12H,13-14H2,(H,25,29)(H,26,30)(H,27,28)
InChIKeyOZHVJQLMONFGDW-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385OC(=O)CNC(=O)c1ccc(OCc2ccc(Cl)cc2)c(NC(=O)c3ccccc3)c1
ACDLabs 12.01N(CC(O)=O)C(c1ccc(c(c1)NC(=O)c2ccccc2)OCc3ccc(cc3)Cl)=O
OpenEye OEToolkits 2.0.6c1ccc(cc1)C(=O)Nc2cc(ccc2OCc3ccc(cc3)Cl)C(=O)NCC(=O)O
FormulaC23 H19 Cl N2 O5
NameN-{3-[(benzenecarbonyl)amino]-4-[(4-chlorophenyl)methoxy]benzene-1-carbonyl}glycine
ChEMBLCHEMBL3983325
DrugBank
ZINCZINC000584905425
PDB chain5trk Chain B Residue 602 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5trk Discovery and initial optimization of alkoxyanthranilic acid derivatives as inhibitors of HCV NS5B polymerase.
Resolution2.06 Å
Binding residue
(original residue number in PDB)		F193 P197 S288 C316 G317 C366 S368 G410 M414 Y415 Q446 Y448 S556
Binding residue
(residue number reindexed from 1)		F171 P175 S266 C294 G295 C344 S346 G388 M392 Y393 Q424 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:5trk, PDBe:5trk, PDBj:5trk
PDBsum5trk
PubMed27908764
UniProtQ9WMX2|POLG_HCVCO Genome polyprotein

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