Key Laboratory of Bio-resources and Eco-environment, Ministry of Education, School of Life Sciences, Sichuan University, Chengdu 610064, China; School of Life Sciences, Guizhou Normal University, Guiyang 550001, China.
Comput Biol Chem. 2013 Dec;47:56-65. doi: 10.1016/j.compbiolchem.2013.07.001. Epub 2013 Jul 15.
Non-specific lipid transfer proteins (ns-LTPs), ubiquitously found in various types of plants, have been well-known to transfer amphiphilic lipids and promote the lipid exchange between mitochondria and microbody. In this study, an in silico analysis was proposed to study ns-LTP in Peganum harmala L., which may belong to ns-LTP1 family, aiming at constructing its three-dimensional structure. Moreover, we adopted MEGA to analyze ns-LTPs and other species phylogenetically, which brought out an initial sequence alignment of ns-LTPs. In addition, we used molecular docking and molecular dynamics simulations to further investigate the affinities and stabilities of ns-LTP with several ligands complexes. Taken together, our results about ns-LTPs and their ligand-binding activities can provide a better understanding of the lipid-protein interactions, indicating some future applications of ns-LTP-mediated transport.
非特异性脂质转移蛋白（ns-LTPs）广泛存在于各种类型的植物中，它们能够转移两亲性脂质，并促进线粒体和微体之间的脂质交换。在这项研究中，我们提出了一种计算机分析方法来研究滨藜中的 ns-LTP，它可能属于 ns-LTP1 家族，旨在构建其三维结构。此外，我们采用 MEGA 对 ns-LTPs 和其他物种进行系统发育分析，得出了 ns-LTPs 的初步序列比对。此外，我们还使用分子对接和分子动力学模拟进一步研究了 ns-LTP 与几种配体复合物的亲和力和稳定性。总之，我们关于 ns-LTPs 及其配体结合活性的研究结果可以更好地理解脂质-蛋白质相互作用，为 ns-LTP 介导的运输的未来应用提供了一些启示。
