紫花苜蓿β-1,2-木糖转移酶同源建模及分子动力学分析

Homology Modeling and Molecular Dynamics Analysis of Beta-1,2-Xylosyltransferase from Medicago sativa L.

[目的]研究紫花苜蓿β-1,2-木糖转移酶同源建模及分子动力学。[方法]通过NCBI数据库得到了紫花苜蓿β-1,2-木糖转移酶的mRNA及氨基酸序列,应用Swiss-mode在线预测了该蛋白质的三维结构。[结果]Ramachandram结构检测表明,建立的三维模型其蛋白质残基的二面角有95%以上位于黄色能量稳定区域,符合立体化学能量规则。NAMD软件分子动力学分析得到该蛋白质的能量图谱与计算红外光谱,表明其催化反应在热力学稳定范围内。[结论]为深入研究β-1,2-木糖转移酶的结构提供了理论依据。

[Objective] The aim was to study the homology modeling and molecular dynamics of Beta-1,2-Xylosyltransferase from Medicago sativa L.[Method] According to the database of NCBI,mRNA and amino acid sequence of Beta-1,2-Xylosyltransferase（mβ-1,2VXylT） were obtained.The character of mβ-1,2-XylT three-dimensional structure were analyzed by a bioinformatics online softwares of Swiss-model.[Result] The diagram of Ramachandram showed that the validation as more than 95% dihedral angel of protein residue located in yellow and energetic stable region,which accorded with the stereochemistry.The protein energetic graphic and computed ultra-red spectrum were obtained through molecular dynamics analysis by software of NAMD,which suggested that catalyzed reaction was within stable range of thermodynamics.[Conclusion] The research provides theoretical basis for the further study on mβ-1,2-XylT structure.