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首页> 外文期刊>Journal of Computational Chemistry: Organic, Inorganic, Physical, Biological >Computational study of ligand binding in lipid transfer proteins: Structures, interfaces, and free energies of protein-lipid complexes
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Computational study of ligand binding in lipid transfer proteins: Structures, interfaces, and free energies of protein-lipid complexes

机译：脂质转移蛋白中配体结合的计算研究：蛋白-脂质复合物的结构，界面和自由能

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摘要

Plant nonspecific lipid transfer proteins (nsLTPs) bind a wide variety of lipids, which allows them to perform disparate functions. Recent reports on their multifunctionality in plant growth processes have posed new questions on the versatile binding abilities of these proteins. The lack of binding specificity has been customarily explained in qualitative terms on the basis of a supposed structural flexibility and nonspecificity of hydrophobic protein-ligand interactions. We present here a computational study of protein-ligand complexes formed between five nsLTPs and seven lipids bound in two different ways in every receptor protein. After optimizing geometries in molecular dynamics calculations, we computed Poisson-Boltzmann electrostatic potentials, solvation energies, properties of the protein-ligand interfaces, and estimates of binding free energies of the resulting complexes. Our results provide the first quantitative information on the ligand abilities of nsLTPs, shed new light into protein-lipid interactions, and reveal new features which supplement commonly held assumptions on their lack of binding specificity.
机译：植物非特异性脂质转移蛋白（nsLTP）结合多种脂质，这使它们可以发挥不同的功能。关于它们在植物生长过程中的多功能性的最新报道对这些蛋白质的多功能结合能力提出了新的问题。通常基于假定的结构柔性和疏水性蛋白质-配体相互作用的非特异性，用定性术语来解释缺乏结合特异性。我们在此介绍了对每种受体蛋白中以两种不同方式结合的五个nsLTP和七个脂质之间形成的蛋白-配体复合物的计算研究。在分子动力学计算中优化几何形状后，我们计算了泊松-玻耳兹曼静电势，溶剂化能，蛋白质-配体界面的性质以及所得复合物的结合自由能的估计值。我们的研究结果提供了有关nsLTPs配体能力的第一个定量信息，为蛋白质-脂质相互作用提供了新的思路，并揭示了一些新的特征，这些特征补充了人们普遍缺乏的结合特异性假设。

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