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

作　　者：张娱 刘智峰[2] 陈明[2] 唐志书 刘世军 许洪波 ZHANG Yu;LIU Zhifeng;CHEN Ming;TANG Zhishu;LIU Shijun;XU Hongbo(Shaanxi University of Chinese Medicine/Shaanxi Collaborative Innovation Center of Chinese Medicinal Resource Industrialization,Xianyang 712083,China;College of Environment Science and Engineering,Hunan University,Changsha 410082,China)

机构地区：[1]陕西中医药大学/陕西省中药资源产业化协同创新中心,陕西咸阳712083 [2]湖南大学环境科学与工程学院,湖南长沙410082

出　　处：《环境科学与技术》2018年第12期37-41,共5页Environmental Science & Technology

基　　金：国家自然科学基金项目(51679085);陕西中医药大学科研基金项目(2015PY10)

摘　　要：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.

关 键 词：苯甲腈 铁型腈水合酶 生物降解 

分 类 号：X131[环境科学与工程—环境科学]