铁型腈水合酶降解苯甲腈的分子模拟研究

Molecular Simulation of Benzonitrile Degradation by Fe-type Nitrile Hydratase

为探索铁型腈水合酶降解腈的微观降解机制,文章用分子对接的方法模拟了铁型腈水合酶与腈的相互作用,得到它们复合物结构的理论模型,根据打分函数最低原则筛选出的铁型腈水合酶ReNHase与苯甲腈之间最佳构象打分函数为-64.881 5,二次打分函数为-56.663 1。并应用LPC/CSU server研究最佳构象的相互作用情况,结果表明,ReNHase与苯甲腈之间以疏水作用数量最多,ReNHase的PRO125 A、ILE24 B、LEU123 A和THR27 B在催化过程中起到了重要作用。

In order to explore the microscopic degradation mechanism of nitrile degrading enzymes,molecular docking method was used to investigate the binding modes of amide to amidase.The theoretical models of their structures were obtained. According to the lowest score function principle, the results showed that the best conformation scoring function between ReNHase and Benzonitrile were -64.881 5,re-rank scores were -56.663 1.And LPC/CSU server was used to search the interactions between ReNHase and benzonitrile. The results showed that hydrophobic interaction was the strongest contacts in the complex.The amino acid residues PRO125 A,ILE24 B,LEU123 A and THR27 B were detected to play significant roles in catalytic processes.