Computational investigation of aphid odorant receptor structure and binding function

A - Papers appearing in refereed journals

Sims, C., Withall, D., Oldham, N., Stockman, R. and Birkett, M. A. 2022. Computational investigation of aphid odorant receptor structure and binding function. Journal of Biomolecular Structure and Dynamics. https://doi.org/10.1080/07391102.2022.2053743

AuthorsSims, C., Withall, D., Oldham, N., Stockman, R. and Birkett, M. A.
Abstract

Odorant receptors (OR) play a critical role in signal transduction and olfactory recognition in insects. Unfortunately, insect ORs are difficult to express and purify, and limited structural data are available. Computational methods were used to predict models for aphid ORs, and binding interactions with aphid pheromones and other semiochemicals were investigated. Previously functionally characterised ORs from the pea aphid, Acyrthosiphon pisum, ApisOR4 and ApisOR5, were screened against functional ligands. ApisOR5 had a defined binding site, and had predicted interactions with the aphid alarm pheromone, (E)-β-farnesene. ApisOR4 had multiple distinct binding sites and showed broad tuning to multiple odorants. Screening of six other highly conserved ORs showed some interactions and potential enantiomeric discrimination between the aphid sex pheromone components (4aS,7S,7aR)-nepetalactone and (1R,4aS,7S,7aR)-nepetalactol. These results indicate that specific binding sites may be more critical to understanding olfactory activity of ligands and ORs than kinetic data, and greater knowledge of the method of action of ORs is required.

KeywordsOdorant receptor; Molecular dynamics; Aphid; Alphafold; Computational
Year of Publication2022
JournalJournal of Biomolecular Structure and Dynamics
Digital Object Identifier (DOI)https://doi.org/10.1080/07391102.2022.2053743
Open accessPublished as non-open access
FunderBiotechnology and Biological Sciences Research Council
Funder project or codeBBSRC Strategic Programme in Smart Crop Protection
Output statusPublished
Publication dates
Online30 Mar 2022
Publication process dates
Accepted09 Mar 2022

Permalink - https://repository.rothamsted.ac.uk/item/98847/computational-investigation-of-aphid-odorant-receptor-structure-and-binding-function

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