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Computational investigation of aphid odorant receptor structure and binding function

Sims, Cassie LU ; Withall, David M ; Oldham, Neil ; Stockman, Robert and Birkett, Michael (2023) In Journal of Biomolecular Structure and Dynamics 41(8). p.3647-3658
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... (More)
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. (Less)
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author
; ; ; and
publishing date
type
Contribution to journal
publication status
published
keywords
odorant receptor, computational, aphid, alphafold, molecular dynamics
in
Journal of Biomolecular Structure and Dynamics
volume
41
issue
8
pages
3647 - 3658
publisher
Adenine Press
external identifiers
  • scopus:85128017297
  • pmid:35352606
ISSN
1538-0254
DOI
10.1080/07391102.2022.2053743
language
English
LU publication?
no
id
587c1cb1-617d-46ff-a169-5b62d574c0fe
date added to LUP
2022-04-03 22:46:13
date last changed
2023-10-26 15:01:05
@article{587c1cb1-617d-46ff-a169-5b62d574c0fe,
  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.}},
  author       = {{Sims, Cassie and Withall, David M and Oldham, Neil and Stockman, Robert and Birkett, Michael}},
  issn         = {{1538-0254}},
  keywords     = {{odorant receptor; computational; aphid; alphafold; molecular dynamics}},
  language     = {{eng}},
  number       = {{8}},
  pages        = {{3647--3658}},
  publisher    = {{Adenine Press}},
  series       = {{Journal of Biomolecular Structure and Dynamics}},
  title        = {{Computational investigation of aphid odorant receptor structure and binding function}},
  url          = {{http://dx.doi.org/10.1080/07391102.2022.2053743}},
  doi          = {{10.1080/07391102.2022.2053743}},
  volume       = {{41}},
  year         = {{2023}},
}