计算机模拟短小芽孢杆菌木聚糖酶与底物木聚糖的对接

Molecular Docking of Bacillus Pumilus Xylanase and Xylan Substrate Using Computer Modeling

克隆测序短小芽孢杆菌(Bacillus pumilus)木聚糖酶基因,在同源建模所得三维结构的基础上寻找底物结合可能的活性口袋,用计算机模拟其与底物木聚糖的对接,预测酶与催化反应过程的关键氨基酸残基。所得的信息对木聚糖酶的定向改造有重要意义。

Bacillus pumilus xylanase was cloned and sequenced. Based on the tertiary structure that originated from homology modeling, the potential active pocket was searched and ligand-protein docking was performed using relative softwares. The information extracted from the molecular docking is analyzed; several amino acid residues might play a vital role in the xylanase catalytic reaction are obtained to instruct the further modification of xylanase directed-evolution.