钴型腈水合酶降解腈的分子模拟研究

摘要

In order to explore Co-type nitrile degradation enzymes microscopic degradation mechanism,molecular docking method was used to investigate the binding modes of nitrile to Co-type nitrile hydratase.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 PtNHase and 3 Cyanopyridine were-63.9557,re-rank scores were -56.056.And LPC/CSU server was used in searching the interactions between PtNHase and 3-Cyanopyridine.Our results showed that hydrophobic interaction was the strongest contacts in the complex.The amino acid residues αLeu88、βAla 122、βLeu 127、βPhe37、βPhe41 and βPhe 118 played significant roles in catalytic processes.%为探索钴型腈水合酶降解腈的微观降解机制,用分子对接的方法模拟了钴型腈水合酶与腈的相互作用,得到他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PtNHase与烟腈之间最佳构象打分函数为-63.9557,二次打分函数为-56.056.应用LPC/CSU server研究最佳构象的相互作用情况,结果表明,PtNHase与烟腈之间以疏水作用数量最多,钴型腈水合酶的氨基酸残基αLeu88、β Ala122、βLeu127、βPhe37、βPhe41和β Phe118在催化过程中起到了关键作用.