Structure of PDB 4yyl Chain A Binding Site BS03

Receptor Information
>4yyl Chain A (length=181) Species: 211044 (Influenza A virus (A/Puerto Rico/8/1934(H1N1))) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
GPLGSMEDFVRQCFNPMIVELAEKTMKEYGEDLKIETNKFAAICTHLEVC
FMYSDASKHRFEIIEGRDRTMAWTVVNSICNTTGAEKPKFLPDLYDYKEN
RFIEIGVTRREVHIYYLEKANKIKSEKTHIHIFSFTGEEMATKADYTLDE
ESRARIKTRLFTIRQEMASRGLWDSFRQSER
Ligand information
Ligand ID4KN
InChIInChI=1S/C14H11FO5/c15-8-1-3-9(4-2-8)20-7-12(17)10-5-6-11(16)14(19)13(10)18/h1-6,16,18-19H,7H2
InChIKeyUSPMIJCAMCULDC-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1OCC(=O)c2ccc(c(c2O)O)O)F
CACTVS 3.385Oc1ccc(c(O)c1O)C(=O)COc2ccc(F)cc2
ACDLabs 12.01c1c(ccc(c1)F)OCC(c2ccc(O)c(O)c2O)=O
FormulaC14 H11 F O5
Name2-(4-fluorophenoxy)-1-(2,3,4-trihydroxyphenyl)ethanone
ChEMBLCHEMBL3600947
DrugBank
ZINCZINC000002390754
PDB chain4yyl Chain A Residue 303 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4yyl Structural and computational study on inhibitory compounds for endonuclease activity of influenza virus polymerase
Resolution1.905 Å
Binding residue
(original residue number in PDB)		E31 K34 A37 F191 S194 E195
Binding residue
(residue number reindexed from 1)		E36 K39 A42 F176 S179 E180
Annotation score1
Binding affinityMOAD: ic50=9.7uM
PDBbind-CN: -logKd/Ki=5.01,IC50=9.7uM
BindingDB: IC50=9700nM
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:4yyl, PDBe:4yyl, PDBj:4yyl
PDBsum4yyl
PubMed26252962
UniProtP03433|PA_I34A1 Polymerase acidic protein (Gene Name=PA)

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