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首页> 外文期刊>Journal of Biomolecular Structure and Dynamics >Conformational dynamics of Peb4 exhibit 'mother's arms' chain model: a molecular dynamics study
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Conformational dynamics of Peb4 exhibit 'mother's arms' chain model: a molecular dynamics study

机译：PEB4的构象动态表现出“母亲的武器”链模型：分子动力学研究

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摘要

Peb4 from Campylobacter jejuni is an intertwined dimeric, periplasmic holdase, which also exhibits peptidyl prolyl cis/trans isomerase (PPIase) activity. Peb4 gene deletion alters the outer membrane protein profile and impairs cellular adhesion and biofilm formation for C. jejuni. Earlier crystallographic study has proposed that the PPIase domains are flexible and might form a cradle for holding the substrate and these aspects of Peb4 were explored using sub-microsecond molecular dynamics simulations in solution environment. Our simulations have revealed that PPIase domains are highly flexible and undergo a large structural change where they move apart from each other by 8nm starting at .5nm. Further, this large conformational change renders Peb4 as a compact protein with crossed-over conformation, forms a central cavity, which can cradle the target substrate. As reported for other chaperone proteins, flexibility of linker region connecting the chaperone and PPIase domains is key to forming the crossed-over conformation. The conformational transition of the Peb4 protein from the X-ray structure to the crossed-over conformation follows the mother's arms chain model proposed for the FkpA chaperone protein. Our results offer insights into how Peb4 and similar chaperones can use the conformational heterogeneity at their disposal to perform its much-revered biological function.
机译：来自Campylobacter Jejuni的PEB4是一种交织的二聚体，周质含量，其还表现出肽基脯氨酰CIS /反式异构酶（PPIASE）活性。 PEB4基因缺失改变了外膜蛋白质谱，损害了C.Jejuni的蜂窝粘附和生物膜形成。早期的晶体研究提出了PPIASE结构域是柔性的，并且可以使用溶液环境中的亚微秒分子动力学模拟探索PEB4的这些方面。我们的模拟透露，PPIASE域具有高度灵活性，经历大的结构变化，在第5NM开始时，它们将彼此分开.5nm。此外，这种大构象变化使PEB4作为具有交叉构象的紧凑蛋白质，形成可以托架靶衬底的中心腔。如报道的其他伴侣蛋白，连接伴侣和PPIASE域的接头区域的柔韧性是形成交叉构象的关键。 PEB4蛋白从X射线结构到横穿构象的构象转变遵循母臂链模型，提出为FKPA伴侣蛋白。我们的结果提供了PEB4如何以及类似的伴侣可以使用各种各样的异质性来实现尊重其崇高的生物学功能的见解。

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