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Hierarchical description and extensive classification of protein structural changes by motion tree

机译：运动树对蛋白质结构变化的分层描述和广泛分类

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摘要

The structures of the same protein, determined under different conditions, provide clues toward understanding the role of structural changes in the protein's function. Structural changes are usually identified as rigid-body motions, which are defined using a particular threshold of rigidity, such as domain motions. However, each protein actually undergoes motions with various size and magnitude ranges. In this study, to describe protein structural changes more comprehensively, we propose a method based on hierarchical clustering. This method enables the illustration of a wide range of protein motions in a single tree diagram, named the "Motion Tree". We applied the method to 432 proteins exhibiting large structural changes and classified their Motion Trees in terms of the characteristic indices of the trees. This classification of the Motion Trees revealed clear relationships to their protein functions. Especially, complex structural changes are significantly correlated with multi-step protein functions.
机译：在不同条件下确定的同一蛋白质的结构为理解蛋白质功能中结构变化的作用提供了线索。结构变化通常被标识为刚体运动，它是使用特定的刚度阈值定义的，例如区域运动。但是，每种蛋白质实际上都会经历各种大小和大小范围的运动。在这项研究中，为了更全面地描述蛋白质的结构变化，我们提出了一种基于层次聚类的方法。这种方法可以在称为“运动树”的单个树形图中说明各种蛋白质运动。我们将该方法应用于显示较大结构变化的432种蛋白质，并根据树的特征指标对其运动树进行分类。运动树的这种分类揭示了其蛋白质功能的明确关系。特别地，复杂的结构变化与多步蛋白功能显着相关。

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