Structure of PDB 2qe2 Chain A Binding Site BS01

Receptor Information
>2qe2 Chain A (length=521) Species: 31647 (Hepatitis C virus subtype 1b) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
LLRHHNMVYATTSRSAGLRQKKVTFDRLQVLDDHYRDVLKEMKAKASTVK
AKLLSVEEACKLTPPHSAFGYGAKDVRNLSSKAVNHIHSVWKDLLEDPID
TTIMAKNEVFCVQPEGGRKPARLIVFPDLGVRVCEKMALYDVVSTLPQVV
MGSSYGFQYSPGQRVEFLVNTWKSKKNPMGFSYDTRCFDSTVTENDIRVE
ESIYQCCDLAPEARQAIKSLTERLYIGGPLTNSKGQNCGYRRCRASGVLT
TSCGNTLTCYLKASAACRAAKLQDCTMLVNGDDLVVICESAGTQEDAASL
RVFTEAMTRYPPGDPPQPEYDLELITSCSSNVSVAHDASGKRVYYLTRDP
TTPLARAAWETARHTPVNSWLGNIIMYAPTLWARMILMTHFFSILLAQEQ
LEKALDCQIYGACYSIEPLDLPQIIERLHGLSAFSLHSYSPGEINRVASC
LRKLGVPPLRVWRHRARSVRARLLSQGGRAATCGKYLFNWAVKTKLKLTP
IPAASLSGWFVAGYSGGDIYH
Ligand information
Ligand ID452
InChIInChI=1S/C17H14ClFN2O4/c1-9(22)11-6-13(19)12(18)7-15(11)20-8-16(23)21-14-5-3-2-4-10(14)17(24)25/h2-7,20H,8H2,1H3,(H,21,23)(H,24,25)
InChIKeyLBMZLHCAPBBOFS-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.341CC(=O)c1cc(F)c(Cl)cc1NCC(=O)Nc2ccccc2C(O)=O
ACDLabs 10.04Fc1cc(C(=O)C)c(cc1Cl)NCC(=O)Nc2ccccc2C(=O)O
OpenEye OEToolkits 1.5.0CC(=O)c1cc(c(cc1NCC(=O)Nc2ccccc2C(=O)O)Cl)F
FormulaC17 H14 Cl F N2 O4
Name2-{[N-(2-ACETYL-5-CHLORO-4-FLUOROPHENYL)GLYCYL]AMINO}BENZOIC ACID
ChEMBLCHEMBL227745
DrugBankDB07085
ZINCZINC000028644885
PDB chain2qe2 Chain A Residue 579 [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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PDB2qe2 Identification of Anthranilic Acid Derivatives as a Novel Class of Allosteric Inhibitors of Hepatitis C NS5B Polymerase
Resolution2.9 Å
Binding residue
(original residue number in PDB)		P197 R200 C366 R386 G410 N411 M414 Y415 Q446 Y448
Binding residue
(residue number reindexed from 1)		P161 R164 C328 R348 G372 N373 M376 Y377 Q408 Y410
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=7.77,IC50=17nM
Enzymatic activity
Enzyme Commision number 3.4.21.98: hepacivirin.
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:2qe2, PDBe:2qe2, PDBj:2qe2
PDBsum2qe2
PubMed17402724
UniProtQ99AU2

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