title: Structural insights into Cydia pomonella pheromone binding protein 2 mediated prediction of potentially active semiochemicals.
abstract: Given the advantages of behavioral disruption application in pest control and the damage of Cydia pomonella, due progresses have not been made in searching active semiochemicals for codling moth. In this research, 31 candidate semiochemicals were ranked for their binding potential to Cydia pomonella pheromone binding protein 2 (CpomPBP2) by simulated docking, and this sorted result was confirmed by competitive binding assay. This high predicting accuracy of virtual screening led to the construction of a rapid and viable method for semiochemicals searching. By reference to binding mode analyses, hydrogen bond and hydrophobic interaction were suggested to be two key factors in determining ligand affinity, so is the length of molecule chain. So it is concluded that semiochemicals of appropriate chain length with hydroxyl group or carbonyl group at one head tended to be favored by CpomPBP2. Residues involved in binding with each ligand were pointed out as well, which were verified by computational alanine scanning mutagenesis. Progress made in the present study helps establish an efficient method for predicting potentially active compounds and prepares for the application of high-throughput virtual screening in searching semiochemicals by taking insights into binding mode analyses.
authors.affiliation: Key Laboratory of Plant Protection Resources &Pest Management of the Ministry of Education, College of Plant Protection, Northwest A&F University, Yangling 712100, Shaanxi, China.
authors.forename: Zhen
authors.initials: Z
authors.lastname: Tian
authors.affiliation: Key Laboratory of Plant Protection Resources &Pest Management of the Ministry of Education, College of Plant Protection, Northwest A&F University, Yangling 712100, Shaanxi, China.
authors.forename: Jiyuan
authors.initials: J
authors.lastname: Liu
authors.affiliation: Key Laboratory of Plant Protection Resources &Pest Management of the Ministry of Education, College of Plant Protection, Northwest A&F University, Yangling 712100, Shaanxi, China.
authors.forename: Yalin
authors.initials: Y
authors.lastname: Zhang
mesh_terms: D000595:Amino Acid Sequence; D000818:Animals; D002352:Carrier Proteins / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D003198:Computer Simulation; D057927:Hydrophobic and Hydrophilic Interactions; D019476:Insect Proteins / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism; D008958:Models, Molecular; D009036:Moths / Q000502:physiology*; D016297:Mutagenesis, Site-Directed; D009154:Mutation / Q000235:genetics; D010572:Pest Control, Biological; D010675:Pheromones / Q000378:metabolism; D011485:Protein Binding
chemical_list: D002352:Carrier Proteins; D019476:Insect Proteins; D010675:Pheromones; C403713:pheromone binding protein, insect