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温度对来自Thermotoga maritima的α-l-fucosidase结构的影响:来自分子动力学模拟的含义

Mónica A Robles-Arias¹, Carlos Jímenez-Pérez¹, Carlos Z Gómez-Castro²

¹SECIHTI-Universidad Autónoma Metropolitana-Iztapalapa, México, México.

Journal of biomolecular structure & dynamics

|August 12, 2025

概括

来自Thermotoga maritima (TmαFuc) 酶的α-l-fucosidase在高达368 K的温度下是稳定的.较高的温度会破坏其结构并导致酶活性丧失,影响人乳寡糖化合物的合成.

科学领域:

生物化学生物化学
结构生物学结构生物学
酶学是一种酶学.

背景情况:

人类牛奶寡糖 (HMO) 为新生儿提供健康益处.
使用α-l-fucosidases的酶合成是一种生产像2'-fucosyllactose这样的HMO的方法.
了解酶稳定性对于优化生产过程至关重要.

研究的目的:

研究温度对来自Thermotoga maritima (TmαFuc) 的α-l-fucosidase的结构稳定性和形状动态的影响.
为了将结构变化与不同温度下的酶活性相关联.
探索活性部位动态及其在基质结合和产品释放中的作用.

主要方法:

用分子动力学 (MD) 模拟来分析TmαFuc结构.
监测了关键结构参数,包括RMSD,RMSF,H债券和本地联系人 (Q).
自由能源景观分析被用来研究构造性转变.

主要成果:

在333368 K的温度范围内,TmαFuc表现出稳定性,没有显著的结构偏差.
温度高于368K导致二次结构 (α螺旋,β片) 减少,不规则结构增加.
在高温下,形状的变化导致了酶活性的丧失.
酶的活性部位表现出适应性构造 (开放,中间,封闭),这对于转糖酶化至关重要.
温度升高促进了形状波动和状态之间的过渡.

结论:

在特定的温度范围 (333368 K) 中,TmαFuc保持结构完整性和功能.
高温诱导构造不稳定,导致酶活性丧失.
TmαFuc活性部位的动态性质对于其在合成HMO中的催化功能至关重要.

关键词:

酵素的合方式.分子动力学分子动力学热门的海上热门的海洋 α-l-fucosidase 的使用情况.

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