Structure of PDB 6e3m Chain A Binding Site BS03

Receptor Information
>6e3m Chain A (length=177) 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]
MAMEDFVRQCFNPMIVELAEKAMKEYGEDPKIETNKFAAICTHLEVCFMY
SDFGLKHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRF
IEIGVTRREVHIYYLEKANKIEKTHIHIFSFTGEEMATKADYTLDEESRA
RIKTRLFTIRQEMASRSLWDSFRQSER
Ligand information
Ligand IDHOG
InChIInChI=1S/C13H9NO6/c15-9-5-8(14-10(11(9)16)13(19)20)6-2-1-3-7(4-6)12(17)18/h1-5,16H,(H,14,15)(H,17,18)(H,19,20)
InChIKeyCHARUKBQSGEOIG-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 2.0.6c1cc(cc(c1)C(=O)O)C2=CC(=O)C(=C(N2)C(=O)O)O
CACTVS 3.385OC(=O)c1cccc(c1)C2=CC(=O)C(=C(N2)C(O)=O)O
ACDLabs 12.01OC(c1cccc(c1)C=2NC(C(O)=O)=C(O)C(C=2)=O)=O
FormulaC13 H9 N O6
Name6-(3-carboxyphenyl)-3-hydroxy-4-oxo-1,4-dihydropyridine-2-carboxylic acid
ChEMBLCHEMBL4440338
DrugBank
ZINC
PDB chain6e3m Chain A Residue 904 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e3m SAR Exploration of Tight-Binding Inhibitors of Influenza Virus PA Endonuclease.
Resolution2.65 Å
Binding residue
(original residue number in PDB)		H41 E80 D108 E119 K134
Binding residue
(residue number reindexed from 1)		H43 E63 D91 E102 K117
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=8.64,IC50=2.3nM
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:6e3m, PDBe:6e3m, PDBj:6e3m
PDBsum6e3m
PubMed31536340
UniProtC3W5S0

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