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Structural and functional analysis of Chitinase-IV of Brassica juncea: molecular modeling and dynamic simulation study
Journal of Biomolecular Structure and Dynamics ( IF 4.4 ) Pub Date : 2020-10-28 , DOI: 10.1080/07391102.2020.1835723
Selvaraj Ayyamperumal 1 , Dhananjay Jade 2 , Vyshnavi Tallapaneni 1 , Surender Mohan 2 , Sagar Barge 3 , Nanjan Moola Joghee 4 , Chandrasekar M J N 1
Affiliation  

Abstract

Brassica juncea is an important oil seed crop. The productivity of this plant, however, is known to be low due to the attack of plant pathogens. The plant chitinase-IV is known to hydrolyse the chitin present in the cell walls of the plant pathogens and thus enhance the plant defense systems. In this connection, studies were carried out by us on the prediction and characterization of the 3D structure of chitinase-IV, the structural changes that take place when the protein is in complex with Allosamidin and the chitin fragments (Tri-oligosaccharide and N-acetyl glucosamine) that act as elicitors to induce plant innate immunity against the invading pathogens, and molecular dynamic simulation studies on the stability of these complexes. These studies are expected to give us an insight into the chitin-binding domain and information on the dynamics and energetics of the protein, which is not possible to obtain by experimental methods. The predicted 3D structure of the protein should give us a better understanding of the molecular function of the chitinase gene in Brassica juncea for devising better methods of biocontrol against fungal phytopathogens and harmful insects so as to increase the crop yield.



中文翻译:

芥菜几丁质酶IV的结构和功能分析:分子建模和动态模拟研究

摘要

芥菜是重要的油料种子作物。然而,由于植物病原体的攻击,已知这种植物的生产力很低。已知植物几丁质酶-IV可水解存在于植物病原体细胞壁中的几丁质,从而增强植物防御系统。在这方面,我们对几丁质酶-IV的3D结构的预测和表征进行了研究,当蛋白质与异多糖胺和几丁质片段(三寡糖和N-乙酰基)复合时发生的结构变化氨基葡萄糖)作为诱导剂诱导植物对入侵病原体的先天免疫,并对这些复合物的稳定性进行分子动力学模拟研究。这些研究有望让我们深入了解几丁质结合域以及蛋白质的动力学和能量学信息,这是通过实验方法无法获得的。预测的蛋白质 3D 结构应该让我们更好地了解几丁质酶基因的分子功能芥菜用于设计更好的生物防治真菌植物病原体和有害昆虫的方法,以提高作物产量。

更新日期:2020-10-28
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