Structure of PDB 6e0q Chain A Binding Site BS03

Receptor Information
>6e0q Chain A (length=178) 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
DFGHRFEIIEGRDRIMAWTVVNSICNTTGVEKPKFLPDLYDYKENRFIEI
GVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDEESRAR
IKTRLFTIRQEMASRSLWDSFRQSERGE
Ligand information
Ligand IDHKD
InChIInChI=1S/C9H8O5/c1-4-2-6(10)8(12)7(11)3-5(4)9(13)14/h2-3H,1H3,(H,13,14)(H2,10,11,12)
InChIKeyKEEYDIDBXUKLPH-UHFFFAOYSA-N
SMILES
SoftwareSMILES
CACTVS 3.385CC1=C(C=C(O)C(=O)C(=C1)O)C(O)=O
ACDLabs 12.01OC(=O)C=1C=C(O)C(=O)C(=CC=1C)O
OpenEye OEToolkits 2.0.6CC1=C(C=C(C(=O)C(=C1)O)O)C(=O)O
FormulaC9 H8 O5
Name4,6-dihydroxy-2-methyl-5-oxocyclohepta-1,3,6-triene-1-carboxylic acid
ChEMBLCHEMBL4167809
DrugBank
ZINC
PDB chain6e0q Chain A Residue 203 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB6e0q Structure-Activity Relationships in Metal-Binding Pharmacophores for Influenza Endonuclease.
Resolution2.35 Å
Binding residue
(original residue number in PDB)		H41 E80 D108 E119 K134 E198
Binding residue
(residue number reindexed from 1)		H42 E60 D88 E99 K114 E178
Annotation score1
Binding affinityMOAD: ic50=8nM
PDBbind-CN: -logKd/Ki=8.10,IC50=8.0nM
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:6e0q, PDBe:6e0q, PDBj:6e0q
PDBsum6e0q
PubMed30351002
UniProtC3W5S0

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