锈色棕榈象气味结合蛋白的同源建模

Modeling the odorant binding protein of the red palm weevil, Rhynchophorus ferrugineus

【目的】锈色棕榈象Rhynchophorus ferrugineus为危害棕榈科植物的重要入侵害虫,为获得该害虫气味结合蛋白(Odorant binding protein,OBP)的三维结构,从而基于计算反向化学生态学方法筛选潜在对该害虫行为具有调控作用的挥发物用于防控奠定基础。【方法】以蛋白质数据库中已经报道的昆虫OBP晶体结构为模板,采用同源建模方法构建获得了该害虫2个OBP的三维结构。模建结构通过Procheck、Verify_3D和ERRAT进行评价,得到的评估分值均表明模建结构质量高。【结果】三维模建结构显示,这2个锈色棕榈象OBP由6个α-螺旋和连接这些螺旋的回折构成,6个半胱氨酸形成的3对二硫键起到了稳定结构的作用。【结论】模建结构的获得,为今后通过分子对接筛选潜在的活性挥发物用于防控锈色棕榈象奠定了基础。

[Objectives] To obtain the three-dimensional structure of the odorant binding protein （OBP） of the red palm weevil, Rhynchophorus ferrugineus, a notorious invasive pest, in order to develop potential volatile compounds to control this weevil based on the computational reverse chemical ecology approach. [Methods] Two, three dimensional structures of R. ferrugineus were homologically modeled based on crystal structures of OBPs from other insects that have been deposited in the Protein Data Bank （PDB）. The modeled structures were evaluated by Procheck, VERIFY_3D and ERRAT and their evaluation scores indicate that model quality is high. [Results] The two, modeled, putative, three-dimensional, R. ferrugineus OBPs were composed of 6 α helixes and rebounds connecting the helixes. Three pairs of disulfide bonds formed by 6 cysteines were the key to their structural stability. [Conclusion] These modeled OBP structures lay a foundation for the future screening of potential active volatiles to control R. ferrugineus by molecular docking.