Molecular Motions as a Drug Target: Mechanistic Simulations of Anthrax Toxin Edema Factor Function Led to the Discovery of Novel Allosteric Inhibitors

Molecular Motions as a Drug Target: Mechanistic Simulations of Anthrax Toxin Edema Factor Function Led to the Discovery of Novel Allosteric Inhibitors

Edema Factor (EF) is a component of <em>Bacillus anthracis</em> toxin essential for virulence. Its adenylyl cyclase activity is induced by complexation with the ubiquitous eukaryotic cellular protein, calmodulin (CaM). EF and its complexes with CaM, nucleotides and/or ion...

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Bibliographic Details
Main Authors: Arnaud Blondel, Daniel Ladant, Leandro Martínez, Élodie Laine, Thérèse Malliavin
Format: Article
Language:English
Published: MDPI AG 2012-07-01
Series:Toxins
Subjects:
anthrax
Edema factor
molecular modeling
virtual screening
allostery
transition path
Online Access:http://www.mdpi.com/2072-6651/4/8/580

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