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Toxins (Basel). 2019 Jun 24;11(6). pii: E369. doi: 10.3390/toxins11060369.

Structural Biology and Molecular Modeling to Analyze the Entry of Bacterial Toxins and Virulence Factors into Host Cells.

Author information

1
Unité de Bioinformatique Structurale, Institut Pasteur and CNRS UMR3528, 75015 Paris, France. irene.pitard@pasteur.fr.
2
Centre de Bioinformatique, Biostatistique et Biologie Intégrative, Institut Pasteur and CNRS USR3756, 75015 Paris, France. irene.pitard@pasteur.fr.
3
Sorbonne Université, Collège Doctoral, Ecole Doctorale Complexité du Vivant, 75005 Paris, France. irene.pitard@pasteur.fr.
4
Unité de Bioinformatique Structurale, Institut Pasteur and CNRS UMR3528, 75015 Paris, France. therese.malliavin@pasteur.fr.
5
Centre de Bioinformatique, Biostatistique et Biologie Intégrative, Institut Pasteur and CNRS USR3756, 75015 Paris, France. therese.malliavin@pasteur.fr.

Abstract

Understanding the functions and mechanisms of biological systems is an outstanding challenge. One way to overcome it is to combine together several approaches such as molecular modeling and experimental structural biology techniques. Indeed, the interplay between structural and dynamical properties of the system is crucial to unravel the function of molecular machinery's. In this review, we focus on how molecular simulations along with structural information can aid in interpreting biological data. Here, we examine two different cases: (i) the endosomal translocation toxins (diphtheria, tetanus, botulinum toxins) and (ii) the activation of adenylyl cyclase inside the cytoplasm (edema factor, CyA, ExoY).

KEYWORDS:

adenylyl cyclase; anthrax; bordetella pertussis; botulinium toxin; calmodulin; diphtheria toxin; drug design; enhanced sampling; molecular modeling

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