Venthur, Herbert published the artcileStructural investigation of selective binding dynamics for the pheromone-binding protein 1 of the grapevine moth, Lobesia botrana, Computed Properties of 16974-11-1, the publication is Archives of Insect Biochemistry and Physiology (2019), 101(3), n/a, database is CAplus and MEDLINE.
The European grapevine moth, Lobesia botrana (Denis & Schiffermuller), is a serious pest in vineyards in North and South America. Mating disruption techniques have been used to control and monitor L. botrana on the basis of its sexual communication. This needs a well-tuned olfactory system, in which it is believed that pheromone-binding proteins (PBPs) are key players that transport pheromones in the antennae of moths. In this study, the selectivity of a PBP, named as LbotPBP1, was tested by fluorescence binding assays against 11 sex pheromone components and 6 host plant volatiles. In addition, its binding mechanism was predicted on the basis of structural analyses by mol. docking and complex and steered mol. dynamics (SMD). Our results indicate that LbotPBP1 binds selectively to sex pheromone components over certain host plant volatiles, according to both in vitro and in silico tests. Thus, chain length (14 carbon atoms) and functional groups (i.e., alc. and ester) appear to be key features for stable binding. Likewise, residues such as Phe12, Phe36, and Phe118 could participate in unspecific binding processes, while Ser9, Ser56, and Trp114 could participate in the specific recognition and stabilization of sex pheromones instead of host plant volatiles. Moreover, our SMD approach supported 11-dodecenyl acetate as the best ligand for LbotPBP1. Overall, the dynamics simulations, contact frequency anal. and SMD shed light on the binding mechanism of LbotPBP1 and could overcome the imprecision of mol. docking, supporting the in vitro binding assays. Finally, the role of LbotPBP1 in the chem. ecol. of L. botrana is discussed.
Archives of Insect Biochemistry and Physiology published new progress about 16974-11-1. 16974-11-1 belongs to esters-buliding-blocks, auxiliary class Aliphatic Chain, name is (Z)-Dodec-9-en-1-yl acetate, and the molecular formula is C15H21BO3, Computed Properties of 16974-11-1.
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