数字农科院2.0

Evolutionary shifts in pheromone receptors contribute to speciation in four Helicoverpa species

文献类型： 外文期刊

作者： Song Cao;Chen Shi;Bing Wang;Peng Xiu;Yong Wang;Yang Liu;Guirong Wang

作者机构：

关键词： AlphaFold2;Helicoverpa;Molecular docking;Molecular dynamics simulations;Pheromone receptor;Site-directed mutagenesis

期刊名称： Cellular and molecular life sciences : CMLS

ISSN： 1420-9071

年卷期： 2023 年 80 卷 8 期

页码：

收录情况： SCIE（2023版）

摘要： Male moths utilize their pheromone communication systems to distinguish potential mates from other sympatric species, which contributes to maintaining reproductive isolation and even drives speciation. The molecular mechanisms underlying the evolution of pheromone communication systems are usually studied between closely-related moth species for their similar but divergent traits associated with pheromone production, detection, and/or processing. In this study, we first identified the functional differentiation in two orthologous pheromone receptors, OR14b, and OR16, in four Helicoverpa species, Helicoverpa armigera, H. assulta, H. zea, and H. gelotopoeon. To understand the substrate response specificity of these two PRs, we performed all-atom molecular dynamics simulations of OR14b and OR16 based on AlphaFold2 structural prediction, and molecular docking, allowing us to predict a few key amino acids involved in substrate binding. These candidate residues were further tested and validated by site-directed mutagenesis and functional analysis. These results together identified two hydrophobic amino acids at positions 164 and 232 are the determinants of the response specificity of HarmOR14b and HzeaOR14b to Z9-14:Ald and Z9-16:Ald by directly interacting with the substrates. Interestingly, in OR16 orthologs, we found that position 66 alone determines the specific binding of Z11-16:OH, likely via allosteric interactions. Overall, we have developed an effective integrated method to identify the critical residues for substrate selectivity of ORs and elucidated the molecular mechanism of the diversification of pheromone recognition systems.

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