Structure of PDB 4e5f Chain A Binding Site BS03

Receptor Information
>4e5f Chain A (length=180) Species: 284218 (Influenza A virus (A/Viet Nam/1203/2004(H5N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
MEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYSD
GGSKHRFEIIEGRDRTMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIE
IGVTRREVHTYYLEKANKIKSEETHIHIFSFTGEEMATKADYTLDEESRA
RIKTRLFTIRQEMASRGLWDSFRQSERAAA
Ligand information
Ligand ID0N7
InChIInChI=1S/C9H7NO3/c11-8-5-6-3-1-2-4-7(6)9(12)10(8)13/h1-4,13H,5H2
InChIKeyZXAICCBFIBBVAR-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)CC(=O)N(C2=O)O
CACTVS 3.370ON1C(=O)Cc2ccccc2C1=O
ACDLabs 12.01O=C2c1c(cccc1)CC(=O)N2O
FormulaC9 H7 N O3
Name2-hydroxyisoquinoline-1,3(2H,4H)-dione
ChEMBLCHEMBL16755
DrugBank
ZINCZINC000003626195
PDB chain4e5f Chain A Residue 305 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4e5f Structural and Biochemical Basis for Development of Influenza Virus Inhibitors Targeting the PA Endonuclease.
Resolution2.392 Å
Binding residue
(original residue number in PDB)		H41 E80 D108 E119 K134
Binding residue
(residue number reindexed from 1)		H41 E61 D89 E100 K115
Annotation score1
Binding affinityMOAD: ic50=15uM
PDBbind-CN: -logKd/Ki=4.82,IC50=15.0uM
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Biological Process
GO:0039694 viral RNA genome replication

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Molecular Function
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Biological Process
External links
PDB RCSB:4e5f, PDBe:4e5f, PDBj:4e5f
PDBsum4e5f
PubMed22876176
UniProtQ5EP34

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