小菜蛾气味结合蛋白PxylOBP33与其相关信息化学物质的分子对接

Molecular docking of Plutella xylostella odorant binding protein PxylOBP33 with its related semiochemicals

为探究小菜蛾Plutella xylostella L.触角中高表达的气味结合蛋白PxylOBP33的结合能力和结合模式,本研究通过Swiss-model在线服务器对PxylOBP33同源建模,使用ProCheck、Verify-3D和ERRAT 3种方法对建模质量开展了评价,通过AutoDock软件对PxylOBP33与寄主植物挥发物和性信息素及其类似物等54种相关信息化学物质进行分子对接。结果显示,小菜蛾PxylOBP33为含有6个α螺旋的球状蛋白质,经ProCheck、Verify-3D以及ERRAT评价,所得模型质量良好。PxylOBP33主要通过氢键、疏水作用和范德华力与D-柠檬烯、α-松油烯、乙酸苯甲酯、顺-3-己烯异戊酸酯、罗勒烯和里那醇等18种一般寄主植物挥发物,异硫氰酸苯乙酯、异硫氰酸苯酯和对甲氧异硫氰酸苯酯等4种十字花科植物特有的挥发物以及顺-11-十六碳烯乙酸酯等9种性信息素及类似物有较好的结合特征。研究结果表明小菜蛾PxylOBP33可能参与了小菜蛾对寄主植物挥发物和性信息素的识别过程。

In order to explore the binding ability and binding mode of odorant binding protein PxylOBP33 highly expressed in the antennae of Plutella xylostella,the three-dimensional structure model of PxylOBP33 was obtained through Swiss-model online server,the quality of the model was evaluated by ProCheck、Verify-3D and ERRAT,and the molecular docking of PxylOBP33 with 54 related semiochemicals such as host plant volatiles and sex pheromones and their analogues was carried out by AutoDock software in this study.The results showed that PxylOBP33 was a globular protein containing 6α-helixes.The quality of the model was good by the evaluation of ProCheck、Verify-3D and ERRAT.PxylOBP33 had good affinities to 18 general host plant volatiles such as D-limonene,α-terpinene,benzyl acetate,(Z)-3-hexenyl isovalerate,β-ocimene and linanool,4 specific volatiles of cruciferous plants such as phenethyl isothiocyanate,phenyl isothiocyanate and 4-methoxyphenyl isothiocyanate,and 9 sex pheromones and analogues such as(Z)-11-hexadecene acetate mainly through hydrogen,hydrophobic interaction and van der Waals force.The results suggest that PxylOBP33 may be involved in the recognition of host plant volatiles and sex pheromones in Plutella xylostella.