洗涤用蛋白酶PB92的分子动力学模拟

doi:10.3969/j.issn.1001-1803.2021.04.006

摘要/Abstract

摘要：

以蛋白酶PB92结构为基础,分别对无底物结合和有底物结合的蛋白酶PB92进行了分子动力学（MD）模拟来研究其动力学特性,研究得到了有、无底物结合的蛋白酶PB92的结构性质,并进行了比较,进而评估与底物结合后蛋白酶PB92在结构性特征以及稳定性上发生的一系列变化。实验结果表明,在动力学模拟过程中,有底物结合的蛋白酶PB92的构象比无底物结合的蛋白酶PB92的构象更加致密稳定,表现出符合“诱导契合”反应的模式。对未来更适用于洗涤用品工业的蛋白酶性能和结构的开发提供理论基础和指引。

关键词: 蛋白酶PB92, 分子动力学模拟, Root Mean Square Deviation （RMSD）

Abstract:

Based on the structure of protease PB92, molecular dynamics （MD） simulations were performed on protease PB92 without substrate binding and with substrate binding to study its dynamic characteristics, and the structure of protease PB92 with or without substrate binding was obtained. Properties and comparisons were made to evaluate a series of changes in the structural characteristics and stability of protease PB92 after binding to the substrate. The experimental results show that during the kinetic simulation process, the conformation of protease PB92 with substrate binding is more compact and stable than the conformation of protease PB92 without substrate binding, showing a pattern that conforms to the “induced fit” reaction. The article provides a theoretical basis and guidance for the development of protease properties and structures that are more suitable for the detergent industry in the future.

Key words: protease PB92, molecular dynamics simulation, Root Mean Square Deviation

中图分类号:

TQ423

郭雨飞,张剑,于文. 洗涤用蛋白酶PB92的分子动力学模拟[J]. 日用化学工业, 2021, 51(4): 299-305.

GUO Yu-fei,ZHANG Jian,YU Wen. Molecular dynamics simulation of protease PB92 for washing before and after substrate binding[J]. China Surfactant Detergent & Cosmetics, 2021, 51(4): 299-305.

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	α-helix含量/%
	残基的位置
	19	102	113	114	247	264	265	266	267
PB92结合底物前	42.62	82.04	43.75	30.22	60.02	63.08	62.3	62.3	62.3
PB92结合底物后	22.88	90.22	57.55	37.33	54.39	57.39	57.55	57.55	57.55
变化	19.74	8.18	13.80	7.11	5.63	5.69	5.68	5.68	5.68

	β-sheet含量/%
	残基的位置
	158	176	179	248	252	253	254	257	258
PB92结合底物前	65.95	53.54	71.37	44.11	39.30	56.25	59.55	45.17	83.18
PB92结合底物后	99.96	0.95	31.08	79.83	0.15	10.52	6.60	9.26	0.93
变化	34.01	52.59	40.29	35.72	39.15	45.73	52.95	35.91	82.25