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    松针鞘瘿蚊气味结合蛋白TjapOBP1的同源模建及活性气味分子的筛选

    Homology modeling of the odorant binding protein TjapOBP1 of Thecodiplosis japonensis and screening of active odorant molecules

      摘要
    • 摘要:
        目的  松针鞘瘿蚊是近几年新发现入侵我国的林业有害生物，已经在山东省青岛市黄岛区造成了以黑松为主的沿海防护林大面积衰弱枯死。作为新入侵种对于松针鞘瘿蚊的防控基础研究极为薄弱，为了研发有效的防控技术，尽快遏制该虫的严重危害，避免进一步扩散，本文从松针鞘瘿蚊的寄主识别机制出发，以期开发针对性的引诱剂来进行监测诱杀。
        方法  本研究基于松针鞘瘿蚊触角转录组数据筛选到的气味结合蛋白TjapOBP1的序列，通过同源模建的方法，得到了蛋白三维结构模型，利用Procheck、Verify_3D和ERRAT程序评估模型的可靠性。通过AutoDock软件将TjapOBP1与黑松针叶挥发物中测得的67种气味分子进行分子对接。
        结果  同源模建结果显示，模建蛋白的氨基酸有95.5%落在最佳合理区，83.3%的氨基酸评分大于0.2，模建结构的误差值在73.2%，这表明此次构建的松针鞘瘿蚊气味结合蛋白TjapOBP1三维模型有很高的可靠性。分子对接结果显示，β-月桂烯与TjapOBP1的结合效果最好，结合能为−5.26；另外，2,6-二甲基辛-1,5,7-三烯-3-醇、乙酸橙花酯、桧烯、乙酸薰衣草酯和1-异丙基-4-亚甲基二环3.1.0己-2-烯，这5种化合物与TjapOBP1的结合能依次升高，但均在−5.0以下。上述6种化学物质均有可能是能够被松针鞘瘿蚊TjapOBP1识别并结合的气味物质。
        结论  三维结构模型的构建，为进一步研究松针鞘瘿蚊OBP的功能奠定基础。分子对接初步筛选了可能与TjapOBP1特异性结合的寄主挥发物，从而为引诱剂的开发提供支撑。

       

      Abstract:
        Objective  Thecodiplosis japonensis is a newly discovered forest pest invading China in recent years. It has caused a large area of the weakening and dying of the coastal shelter forest of Pinus thunbergii in Huangdao District, Qingdao City, Shandong Province of eastern China. As a new invasive species, basic research on the prevention and control of Thecodiplosis japonensis is extremely weak. In order to develop effective prevention and control technologies to contain the serious harm of Thecodiplosis japonensis as soon as possible and avoid further spread, this paper starts from the host identification mechanism, so as to develop targeted attractants for monitoring and killing.
        Method  In this study, the sequence of the odorant binding protein TjapOBP1 was screened from the antennal transcriptome data of Thecodiplosis japonensis, and the 3D structure model of the protein was obtained by homology modeling. We evaluated the reliability of the model with Procheck, Verify_3D and ERRAT. TjapOBP1 was docked with 67 ligand molecules measured in the volatiles of Pinus thunbergii by AutoDock software.
        Result  Procheck analysis showed that 95.5% of the amino acids of TjapOBP1 fell in the optimal reasonable region. Verify_3D analysis showed that 83.3% of the amino acid score was greater than 0.2. The ERRAT values of TjapOBP1 were 73.2%. To sum up, the modeling results had high reliability. Molecular docking results showed that β-Myrcene had the best binding effect with TjapOBP1, and the binding energy was −5.26. In addition, the binding energies of 2,6-dimethylocta-1,5,7-trien-3-ol, neryl acetate, sabinene, lavandulyl acetate and 1-isopropyl-4-methylenebicyclo3.1.0hex-2-ene with TjapOBP1 increased successively, but were all below −5.0. All these 6 chemicals may be the odors that can be recognized and bound by TjapOBP1.
        Conclusion  The establishment of 3D structural model laid a foundation for further study of the function of OBP in Thecodiplosis japonensis. Molecular docking screened the host volatiles that may bind specifically to this OBP, thus providing support for the development of attractants.

       

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