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首页> 外文期刊>Journal of Molecular Biology >Determination of Protein Folding Intermediate Structures Consistent with Data from Oxidative Footprinting Mass Spectrometry
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Determination of Protein Folding Intermediate Structures Consistent with Data from Oxidative Footprinting Mass Spectrometry

机译：确定与氧化足迹质谱数据一致的蛋白质折叠中间结构

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The mapping of folding landscapes remains an important challenge in protein chemistry. Pulsed oxidative labeling of exposed residues and their detection via mass spectrometry provide new means of taking time-resolved "snapshots" of the structural changes that occur during protein folding. However, such experiments have been so far only interpreted qualitatively. Here, we report the detailed structural interpretation of mass spectrometry data from fast photochemical oxidation of proteins (FPOP) experiments at atomic resolution in a biased molecular dynamics approach. We are able to calculate structures of the early folding intermediate of the model system barstar that are fully consistent with FPOP data and Phi values. Furthermore, structures calculated with both FPOP data and Phi values are significantly less compact and have fewer helical residues than intermediate structures calculated with Phi values only. This improves the agreement with the experimental beta-Tanford value and CD measurements. The restraints that we introduce facilitate the structural interpretation of FPOP data and provide new means for refined structure calculations of transiently sampled states on protein folding landscapes. (C) 2015 Elsevier Ltd. All rights reserved.
机译：折叠景观的制图仍然是蛋白质化学中的重要挑战。暴露残留物的脉冲氧化标记及其通过质谱的检测提供了一种新的手段，可以对蛋白质折叠过程中发生的结构变化进行时间分辨的“快照”。但是，到目前为止，此类实验仅是定性的。在这里，我们报告在偏分子动力学方法中以原子分辨率进行的蛋白质快速光化学氧化（FPOP）实验得到的质谱数据的详细结构解释。我们能够计算模型系统barstar的早期折叠中间体的结构，该结构与FPOP数据和Phi值完全一致。此外，与仅使用Phi值计算的中间结构相比，使用FPOP数据和Phi值计算的结构明显不那么紧凑，螺旋残基也更少。这改善了与实验性Beta-Tanford值和CD测量值的一致性。我们引入的限制条件有助于FPOP数据的结构解释，并为蛋白质折叠景观上瞬时采样状态的精细结构计算提供了新的手段。 （C）2015 Elsevier Ltd.保留所有权利。

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