Structure of PDB 5fdd Chain A Binding Site BS01

Receptor Information
>5fdd 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 ID4P8
InChIInChI=1S/C14H10ClNO4/c15-12-4-2-1-3-10(12)5-9-6-11(8-17)14(18)13(7-9)16(19)20/h1-4,6-8,18H,5H2
InChIKeyWWNPAYUIEZTOAI-UHFFFAOYSA-N
SMILES
SoftwareSMILES
ACDLabs 12.01O=Cc1c(O)c([N+](=O)[O-])cc(c1)Cc2c(Cl)cccc2
OpenEye OEToolkits 1.9.2c1ccc(c(c1)Cc2cc(c(c(c2)[N+](=O)[O-])O)C=O)Cl
CACTVS 3.385Oc1c(C=O)cc(Cc2ccccc2Cl)cc1[N+]([O-])=O
FormulaC14 H10 Cl N O4
Name5-(2-chlorobenzyl)-2-hydroxy-3-nitrobenzaldehyde
ChEMBLCHEMBL2424783
DrugBank
ZINCZINC000049946777
PDB chain5fdd Chain A Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
Global viewLocal viewStructure summary

[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
[Spin on] [Spin off] [Reset]
[High quality] [Low quality]
[White background] [Black background]
PDB5fdd Two Distinctive Binding Modes of Endonuclease Inhibitors to the N-Terminal Region of Influenza Virus Polymerase Acidic Subunit
Resolution2.506 Å
Binding residue
(original residue number in PDB)		Y29 H46 E65 Y115 K119
Binding residue
(residue number reindexed from 1)		Y29 H46 E65 Y115 K119
Annotation score1
Binding affinityPDBbind-CN: -logKd/Ki=4.20,IC50=63.30uM
BindingDB: IC50=63000nM
Enzymatic activity
Enzyme Commision number 3.1.-.-
Gene Ontology
Biological Process
GO:0039694 viral RNA genome replication

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:5fdd, PDBe:5fdd, PDBj:5fdd
PDBsum5fdd
PubMed27088785
UniProtP03433|PA_I34A1 Polymerase acidic protein (Gene Name=PA)

[Back to BioLiP]