Structure of PDB 6e3n Chain A Binding Site BS03

Receptor Information
>6e3n Chain A (length=175) Species: 641501 (Influenza A virus (A/California/04/2009(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
AMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMYS
DFGLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFI
EIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRAR
IKTRLFTIRQEMASRSLWDSFRQSE
Ligand information
Ligand IDHNS
InChIInChI=1S/C13H11NO4/c1-7-4-2-3-5-8(7)9-6-10(15)12(16)11(14-9)13(17)18/h2-6,16H,1H3,(H,14,15)(H,17,18)
InChIKeyXRLUBEBGQPTVFH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=C(O)C=1NC(=CC(C=1O)=O)c2ccccc2C
CACTVS 3.385Cc1ccccc1C2=CC(=O)C(=C(N2)C(O)=O)O
OpenEye OEToolkits 2.0.6Cc1ccccc1C2=CC(=O)C(=C(N2)C(=O)O)O
FormulaC13 H11 N O4
Name3-hydroxy-6-(2-methylphenyl)-4-oxo-1,4-dihydropyridine-2-carboxylic acid
ChEMBLCHEMBL4545631
DrugBank
ZINC
PDB chain6e3n Chain A Residue 903 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e3n SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
Resolution3.19 Å
Binding residue
(original residue number in PDB)		H41 E80 D108 E119 K134
Binding residue
(residue number reindexed from 1)		H42 E62 D90 E101 K116
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.70,IC50<2nM
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:6e3n, PDBe:6e3n, PDBj:6e3n
PDBsum6e3n
PubMed31536340
UniProtC3W5S0

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