Structure of PDB 4yyl Chain A Binding Site BS02

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 302 [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)		T20 K34 A37 I38 H41 G121 V122 Y130
Binding residue
(residue number reindexed from 1)		T25 K39 A42 I43 H46 G106 V107 Y115
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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