Structure of PDB 5i13 Chain A Binding Site BS03

Receptor Information
>5i13 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 ID4P9
InChIInChI=1S/C13H11ClN2O3/c14-9-2-4-10(5-3-9)16-15-7-8-1-6-11(17)13(19)12(8)18/h1-7,16-19H/b15-7+
InChIKeyRTAUGTZBLILHLD-VIZOYTHASA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.9.2c1cc(ccc1NN=Cc2ccc(c(c2O)O)O)Cl
CACTVS 3.385Oc1ccc(\C=N\Nc2ccc(Cl)cc2)c(O)c1O
OpenEye OEToolkits 1.9.2c1cc(ccc1N/N=C/c2ccc(c(c2O)O)O)Cl
CACTVS 3.385Oc1ccc(C=NNc2ccc(Cl)cc2)c(O)c1O
ACDLabs 12.01c1cc(Cl)ccc1NN=[C@H]c2c(c(c(cc2)O)O)O
FormulaC13 H11 Cl N2 O3
Name4-{(E)-[2-(4-chlorophenyl)hydrazinylidene]methyl}benzene-1,2,3-triol
ChEMBLCHEMBL3600948
DrugBank
ZINCZINC000005783922
PDB chain5i13 Chain A Residue 304 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB5i13 Two Distinctive Binding Modes of Endonuclease Inhibitors to the N-Terminal Region of Influenza Virus Polymerase Acidic Subunit
Resolution2.151 Å
Binding residue
(original residue number in PDB)		K34 A37 W188 F191 S194 E195
Binding residue
(residue number reindexed from 1)		K39 A42 W173 F176 S179 E180
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=5.08,IC50=8.26uM
BindingDB: IC50=8300nM
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:5i13, PDBe:5i13, PDBj:5i13
PDBsum5i13
PubMed27088785
UniProtP03433|PA_I34A1 Polymerase acidic protein (Gene Name=PA)

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