Two-Dimensional NMR Lineshape Analysis.
Two-Dimensional NMR Lineshape Analysis.
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DOI：
10.1038/srep24826
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发表时间：
2016-04-25
影响因子：
4.6
通讯作者：
Christodoulou J
中科院分区：
文献类型：
--
作者：
Waudby CA;Ramos A;Cabrita LD;Christodoulou J
核磁共振滴定实验是生物分子相互作用的结构、机理、热力学和动力学信息的丰富来源，可以通过对共振线型的定量分析来提取这些信息。然而，这类分析的应用常常受到复杂生物分子系统固有的峰重叠的限制。此外，由于使用为一维实验开发的理论框架来分析二维数据，可能会产生系统误差。在这里，我们介绍了一种更准确、更方便的数据分析方法，该方法基于全二维实验的直接量子力学模拟和拟合，并在一个新的软件工具TITAN(滴定分析)中实现。我们希望这种方法，我们为各种蛋白质-蛋白质和蛋白质-配体相互作用演示的方法，在提供关于多步骤或多组分相互作用的信息方面特别有用。
NMR titration experiments are a rich source of structural, mechanistic, thermodynamic and kinetic information on biomolecular interactions, which can be extracted through the quantitative analysis of resonance lineshapes. However, applications of such analyses are frequently limited by peak overlap inherent to complex biomolecular systems. Moreover, systematic errors may arise due to the analysis of two-dimensional data using theoretical frameworks developed for one-dimensional experiments. Here we introduce a more accurate and convenient method for the analysis of such data, based on the direct quantum mechanical simulation and fitting of entire two-dimensional experiments, which we implement in a new software tool, TITAN (TITration ANalysis). We expect the approach, which we demonstrate for a variety of protein-protein and protein-ligand interactions, to be particularly useful in providing information on multi-step or multi-component interactions.