| Title: | Structure dynamics reveal key residues essential for the sense of 1-dodecanol by Cydia pomonella pheromone binding protein 2 (CpomPBP2) |
| Author(s): | Tian Z; Li Y; Zhou T; Ye X; Li R; Liu J; |
| Address: | "Key Laboratory of Plant Protection Resources & Pest Management of the Ministry of Education, College of Plant Protection, Northwest A&F University, Yangling, China. College of Horticulture and Plant Protection, Yangzhou University, Yangzhou, China" |
| ISSN/ISBN: | 1526-4998 (Electronic) 1526-498X (Linking) |
| Abstract: | "BACKGROUND: Cydia pomonella, a worldwide quarantine fruit pest, causes great damage to fruit production every year. Sex pheromone-mediated control of C. pomonella has been widely used. As an indispensable ingredient of commercial sex attractants, 1-dodecanol (Dod) works to synergize the effect of codlemone in attracting male moths of C. pomonella. The interactions between Dod and its transporter protein, C. pomonella pheromone-binding protein 2 (CpomPBP2), provide inspiration for chemical optimizations to improve the synergistic effects of Dod. RESULTS: In this research, molecular simulations and biological verifications were used in combination to uncover key residues in CpomPBP2 essential for sensing Dod. After performing 150 ns molecular dynamics (MD) simulations, the C1-C12 chain of Dod was found to be locked by the van der Waals energy contributed by the hydrophobic residues Phe12, Leu68, and Ile113, whereas the -OH part of Dod was anchored by the H-bond derived from Glu98 and the salt-bridge derived from Arg109. Because of the importance of these two electrostatic interactions, Glu98 and Arg109 were further verified as key residues in determining the binding affinity between Dod and CpomPBP2. In addition, interactions unfavorable to the binding of Dod were described. CONCLUSION: The research detailed the discovery of key residues involved in CpomPBP2-Dod interactions. Our results provide guidance and caution for the prospective discovery, optimization, and design of novel chemicals with a similar or stronger synergistic effect to codlemone in controlling C. pomonella" |
| Keywords: | Animals Carrier Proteins Dodecanol Male *Moths Pheromones/pharmacology Sex Attractants Sex Work Cydia pomonella molecular dynamics odorant-binding proteins pairwise free-energy decomposition pheromone synergist site-directed mutagenesis; |
| Notes: | "MedlineTian, Zhen Li, Yue Zhou, Tong Ye, Xuan Li, Ruichi Liu, Jiyuan eng 2019NY-186/Key Research & Development Project of Shaanxi Province/ 31801797/National Natural Science Foundation of China/ BK20180902/Natural Science Foundation of Jiangsu Province/ 2018NY-02/Sci-Tech Planning Project of Yangling Demonstration Zone/ 2452018008/Fundamental Research Funds for the Central Universities/ England 2020/05/18 Pest Manag Sci. 2020 Nov; 76(11):3667-3675. doi: 10.1002/ps.5915. Epub 2020 Jun 20" |
