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J Biomol Struct Dyn

Title:		Computational investigation of aphid odorant receptor structure and binding function
Author(s):		Sims C; Withall DM; Oldham N; Stockman R; Birkett M;
Address:		"Biointeractions and Crop Protection Department, Rothamsted Research, Harpenden, Hertfordshire, UK. School of Chemistry, University of Nottingham, Nottingham, UK"
Journal Title:		J Biomol Struct Dyn
Year:		2023
Volume:		20220330
Issue:		8
Page Number:		3647 - 3658
DOI:		10.1080/07391102.2022.2053743
ISSN/ISBN:		1538-0254 (Electronic) 0739-1102 (Linking)
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)-beta-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.Communicated by Ramaswamy H. Sarma"
Keywords:		"Animals *Receptors, Odorant/metabolism *Aphids/metabolism Ligands *Sex Attractants/chemistry/metabolism Pheromones/metabolism Odorant receptor alphafold aphid computational molecular dynamics;"
Notes:		"MedlineSims, Cassie Withall, David M Oldham, Neil Stockman, Robert Birkett, Michael eng Research Support, Non-U.S. Gov't England 2022/03/31 J Biomol Struct Dyn. 2023 May; 41(8):3647-3658. doi: 10.1080/07391102.2022.2053743. Epub 2022 Mar 30"