Deciphering the selectivity of Bombyx mori pheromone binding protein for Bombykol over Bombykal: A theoretical approach

Creators: Charlier, Landry; Antonczak, Serge; Jacquin-Joly, Emmanuelle; Cabrol-Bass, Daniel; Golebiowski, Jérôme

Others:: Université de Nice Sophia-Antipolis (UNSA); Laboratoire de Chimie des Molécules Bioactives et des Arômes (LCMBA) ; Université Nice Sophia Antipolis (1965 - 2019) (UNS) ; COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-COMUE Université Côte d'Azur (2015-2019) (COMUE UCA)-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Côte d'Azur (UCA); Physiologie de l'Insecte : Signalisation et Communication (PISC) ; Institut National de la Recherche Agronomique (INRA)-Université Pierre et Marie Curie - Paris 6 (UPMC)-Institut National Agronomique Paris-Grignon (INA P-G)

Description

In this article we report calculations dedicated to estimate the selectivity of the Bombyx mori pheromone binding protein towards the two closely related pheromonal components Bombykol and Bombykal. The selectivity is quantified by the binding free-energy difference, obtained either by the thermodynamic integration or by the MM-GBSA approach. In the latter, the selectivity is decomposed on a per-residue basis, which identifies the residues considered crucial for the selectivity of the protein for Bombykol over Bombykal. A discussion on the role of Bombyx mori pheromone binding protein is provided on the basis of these results.

Abstract

International audience

Deciphering the selectivity of Bombyx mori pheromone binding protein for Bombykol over Bombykal: A theoretical approach

Description

Abstract

Additional details