食用菌纤维素内切酶的分子建模与分析

Molecular Modeling and Analyses of the Endoglucanases from Edible Fungi

采用SWISS-MODEL、Discovery Studio等生物信息方法预测和分析食用菌纤维素内切酶(EG)分子的三级结构。结果显示:草菇(V.volvacea)和云芝(T.hirsuta)EG的分子外形呈"桶"状,由外层的alpha-螺旋和内层的beta-折叠组成,无规卷曲位于其2个底面;草菇EG的R129作为盐键形成中心,参与形成6个盐键,其催化残基E215和E248参与形成5个氢键,而里氏木霉(T.reesei)EGII的催化残基参与形成3个氢键。基于EG连接区和催化相关序列氢键分析,认为草菇和云芝的该区域相关碱基或氨基酸可进行突变和优化。目前未见对草菇和云芝EG的分子建模的研究报道。此研究对于食用菌纤维素内切酶结构的深入了解和结构优化及应用具有重要的意义和价值。

SWISS-MODEL and Discovery Studio were used to predict and analyze the tertiary structure of edible fungi endoglucanases.It was found that the endoglucanases of V.volvacea and T.hirsuta appear to like a barrel with alpha-helices in their inner layer and beta-folding sheets in its outer layer,with random coils in their two bottoms;as a salt-bond formation center in V.volvacea endoglucanase,arginnine129 participates in the formation of six salt-bonds;catalytic residues glutamic acid215 and glutamic acid248 in V.volvacea endoglucanase participate in the formation of five hydrogen bonds,while the number for T.reesei endoglucanase II is three.Based on the analyses of the linker sequences and catalytic related hydrogen-bond,the authors suggest that amino acids in these sites might be mutable optimized for V.volvacea and T.hirsuta endoglucanases.The work would be helpful for structure optimization and utilization of edible fungi endoglucanases.