HDfleX: Software for flexible high structural resolution of hydrogen/deuterium-exchange mass spectrometry data
HDfleX: Software for flexible high structural resolution of hydrogen/deuterium-exchange mass spectrometry data
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HDfleX：用于氢/氘交换质谱数据的灵活高结构分辨率的软件
DOI：
10.1101/2021.12.09.471740
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发表时间：
2021
期刊：
影响因子：
--
通讯作者：
Seetaloo N
中科院分区：
文献类型：
--
作者：
Seetaloo N
蛋白质结构的氢/氘交换质谱（HDX-MS）实验可以在三个水平上进行：（1）通过酶消化标记的蛋白质并分析肽（自下而上），（2）通过在消化后进一步片段化肽（中间向下），和（3）通过片段化完整的标记蛋白质（自上而下）使用软气相裂解方法，如电子转移解离（ETD）。然而，据我们所知，目前可用于分析HDX-MS数据的软件包不能将肽和ETD水平结合起来;它们只能单独分析。因此，我们开发了HDfleX，这是一个独立的应用程序，用于分析HDX-MS数据的灵活高结构分辨率，它允许合并任何结构分辨率水平的数据（完整蛋白质，肽，片段）HDfleX具有快速的实验数据拟合，强大的统计显著性分析，以及理论内在计算的可选方法和用于溶液条件之间比较的新经验校正。
Hydrogen/deuterium-exchange mass spectrometry (HDX-MS) experiments on protein structures can be performed at three levels: (1) by enzymatically digesting labeled proteins and analyzing the peptides (bottom-up), (2) by further fragmenting peptides following digestion (middle-down), and (3) by fragmenting the intact labeled protein (top-down) using soft gas-phase fragmentation methods, such as electron transfer dissociation (ETD). However, to the best of our knowledge, the software packages currently available for the analysis of HDX-MS data do not enable the peptide- and ETD-levels to be combined; they can only be analyzed separately. Thus, we developedHDfleX, a standalone application for the analysis of flexible high structural resolution of HDX-MS data, which allows data at any level of structural resolution (intact protein, peptide, fragment) to be merged.HDfleXfeatures rapid experimental data fitting, robust statistical significance analyses, and optional methods for theoretical intrinsic calculations and a novel empirical correction for comparison between solution conditions.