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Computational investigation of aphid odorant receptor structure and binding function

Sims, Cassie; Withall, David M.; Oldham, Neil; Stockman, Robert; Birkett, Michael


Cassie Sims

David M. Withall

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Professor of Biomolecular Spectrometry

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Professor of Organic Chemistry

Michael Birkett


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.

Journal Article Type Article
Acceptance Date Mar 9, 2022
Online Publication Date Mar 30, 2022
Publication Date 2023
Deposit Date May 17, 2022
Journal Journal of Biomolecular Structure and Dynamics
Print ISSN 0739-1102
Electronic ISSN 1538-0254
Publisher Informa UK Limited
Peer Reviewed Peer Reviewed
Volume 41
Issue 8
Pages 3647-3658
Keywords Molecular Biology; General Medicine; Structural Biology
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