| 嗜热酯酶EstTs1的远源三维结构模建及分子对接 |
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| 引用本文： | 詹冬玲,邵鸿泽,韩葳葳,刘景圣.嗜热酯酶EstTs1的远源三维结构模建及分子对接[J].吉林大学学报(理学版),2011,49(6):1131-1135. |
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| 作者姓名： | 詹冬玲 邵鸿泽 韩葳葳 刘景圣 |
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| 作者单位： | 1. 吉林农业大学 食品科学与工程学院, 长春 130118； 2. 吉林大学 分子酶学工程教育部重点实验室, 长春 130012 |
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| 基金项目： | 国家自然科学基金(批准号:31070638); 国家重点基础研究发展计划973项目基金(批准号:2012C13721000); 教育部博士学科点专项基金(批准号:20090061120101); 吉林大学基本科研业务费项目(批准号:200810019;450060445311) |
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| 摘 要： | 利用Phyre网络服务器,构建嗜热酯酶EstTs1的三维结构,并通过分子动力学优化构型,得到了可靠的构型.分子对接研究表明,p-硝基苯基丁酸酯是EstTs1的最适底物,其大小正适合EstTs1的活性口袋.Thr111是底物与酶结合的重要残基,与底物形成了氢键; Ser85是重要的催化残基.
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| 关 键 词： | 远源三维结构模建 分子对接 嗜热酯酶EstTs1 |
| 收稿时间： | 2011-03-09 |
Remote Homology Modeling and Molecular Docking of Thermostable Esterase(EstTs1) |
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| ZHAN Dong-ling,SHAO Hong-ze,HAN Wei-wei,LIU Jing-sheng.Remote Homology Modeling and Molecular Docking of Thermostable Esterase(EstTs1)[J].Journal of Jilin University: Sci Ed,2011,49(6):1131-1135. |
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| Authors: | ZHAN Dong-ling SHAO Hong-ze HAN Wei-wei LIU Jing-sheng |
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| Institution: | 1. College of Food Science and Engineering, Jilin Agricultural University, Changchun 130118, China|2. Key Laboratory forMolecular Enzymology and Engineering of Ministry of Education, Jilin University, Changchun 130012, China |
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| Abstract: | A 3D structure of thermostable esterase(EstTs1) was built by means of the protein homology/analogy recognition engine(Phyre) program and further refined via unrestrained dynamics simulation.The docking results reveal that p-nitrophenyl butyrate(C4) is the best substrate of EstTs1,which has the adaptive size to the EstTs1.In addition,the key binding-site residue of Thr111 plays an important role in the catalysis of EstTs1 for it made a hydrogen bond with p-nitrophenyl butyrate.One important finding was that ... |
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| Keywords: | remote homology modeling docking thermostable esterase EsTs1 |
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