花椒窄吉丁气味结合蛋白AzanOBP3与其寄主挥发物的分子对接

Molecular docking of AzanOBP3 in jewel beetle Agrilus zanthoxylumi with its host volatiles

为明确花椒窄吉丁Agrilus zanthoxylumi气味结合蛋白AzanOBP3与其寄主花椒Zanthoxylum bungeanum主要气味挥发物的结合模式及结合能力,利用Signal P 5.0和ProParam Tool-ExPASy软件对AzanOBP3的基本理化性质进行生物信息学分析,采用Swiss-Model对AzanOBP3序列进行同源建模,通过SAVES 5.0软件中Verify-3D、ERRAT以及ProCheck模块评价模型,应用AutoDock Tool 1.5.6软件对AzanOBP3模型和46种主要寄主挥发物进行分子对接分析。结果显示,花椒窄吉丁气味结合蛋白AzanOBP3同源建模所得模型质量较好,其Verify-3D、ERRAT以及ProCheck得分均符合同源建模要求。AzanOBP3与46种花椒气味挥发物主要以氢键、疏水作用和范德华力相结合,其中,13种链状配体与AzanOBP3的结合能力总体上弱于33种环状配体,链状配体中的芳樟醇和环状配体中的荜澄茄油烯与AzanOBP3表现出较好的结合能力,自由结合能分别为-5.2 kJ/mol和-6.6 kJ/mol。最终筛选出4种链状配体(乙酸芳樟酯、芳樟醇、乙酸香叶酯和别罗勒烯)和10种环状配体(乙酸松油酯、β-石竹烯、葎草烯、3-蒈烯、荜澄茄油烯、右旋大根香叶烯、β-榄香烯、乙酸叶醇酯、可巴烯和倍半水芹烯)可与AzanOBP3稳定结合。表明花椒窄吉丁气味结合蛋白AzanOBP3能与寄主植物花椒的多种挥发性物质结合,推测AzanOBP3可能在其寻找寄主与取食行为中发挥着重要作用。

In order to clarify the binding mode and ability of AzanOBP3 in Agrilus zanthoxylumi with the main volatiles from its host Zanthoxylum bungeanum,Signal P 5.0 and ProParam Tool-ExPASy softwares were used to predict the basic properties of AzanOBP3.The Swiss-model was used to construct homologous models of AzanOBP3,and the model equality was evaluated using Verify-3D,ERRAT and Procheck.AutoDock Tool 1.5.6 was used to perform molecular docking analysis on AzanOBP3 model and 46 main host volatiles.The results showed that the quality of the homology modeling of AzanOBP3 in A.zanthoxylumi was reliable,and its Verify-3D,ERRAT,and ProCheck scores all met the homology modeling requirements.Molecular docking showed that AzanOBP3 combined with 46 host volatiles mainly through hydrogen bonding,hydrophobic interaction and van der Waals force.The binding ability of 13 chain ligands to AzanOBP3 was weaker than that of 33 cyclic ligands.Among them,linalool andα-cubebene performed better,with a free binding energy of-5.2 kJ/mol and-6.6 kJ/mol,respectively.Four kinds of chain ligands(linalyl acetate,linalool,geranyl acetate and allo-ocimene)and ten kinds of cyclic ligands(terpineol acetate,β-caryophyllene,humulene,3-carene,piperene,α-cubebene,β-elemene,cis-3-hexenyl phenylacetate,α-copaene andβ-sesquiphellandrene)were screened out,which stably bound to AzanOBP3.AzanOBP3 had a binding capacity with main host plant volatiles,suggested a significant role in insect feeding and host locating.