Work

Exploration of the Product Specificity of chitosanase CsnMY002 and Mutants Using Molecular Dynamics Simulations

Year: 2023

Type: article

Abstract: that is used to prepare chitosan oligosaccharide. Although mutants G21R and G21K could increase Chitosan yield and thus increase the commercial value of the final product, the mechanism by which this happens is not known. Herein, we used molecular dynamics simulations to explore the conformational changes in CsnMY002 wild type and mutants when they bind substrates. The binding of substrate changed the conformation of protein, stretching and deforming the active and catalytic region. Additionally, the mutants caused different binding modes and catalysis, resulting in different degrees of polymerization of the final Chitooligosaccharide degradation product. Finally, Arg37, Ile145 ~ Gly148 and Trp204 are important catalytic residues of CsnMY002. Our study provides a basis for the engineering of chitosanases.

Source: Molecules

DOI: 10.3390/molecules28031048

Authors: Jianzhang Lu, Chu Wang, Yingying Ma, Kaifeng Liu, Xueqi Fu, Shu Xing

Institutions: Jilin University, Zhejiang University-University of Edinburgh Institute, Zhejiang University

Language: English

Topic: Studies on Chitinases and Chitosanases

Subfield: Molecular Biology

Field: Biochemistry, Genetics and Molecular Biology

Domain: Life Sciences

Open Access status: gold

Estimated APC paid: $2,558

Funders: People's Government of Jilin Province, National Key Research and Development Program of China