Interaction Between 1,2,3-Trichloropropane and Haloalkane Dehalogenase LinB

作     者：SUN Chia-chung 

作者机构：State Key Laboratory of Theoretical and Computational ChemistryInstitute of Theoretical ChemistryJilin University 

出 版 物：《Chemical Research in Chinese Universities》 (高等学校化学研究（英文版）)

年 卷 期：2009年第25卷第4期

页      面：556-559页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：Supported by the National Natural Science Foundation of China(No.20573042) Key Projects in the National Science & Technology Pillar Program of China(No.2006BAE03B01) Specialized Research Fund for the Doctoral Program of Higher Education of China(No.20070183046) Specialized Fund for the Basic Research of Jilin University,China(No.200810018) 

主　　题：Haloalkane dehalogenase 1,2,3-Trichloropropane Docking Molecular dynamics simulation 

摘      要：The haloalkane dehalogenase LinB from Sphingomonas paucimobills UT26 was found to transform the 1,2,3-trichloropropane（TCP） into inorganic halide ions and 2,3-dichloro-1-propanol although the catalytic activity is very low（Kcat=0.005 s^-1）.In this study,molecular dynamics simulation and docking studies were performed to investigate the binding of TCP to *** docking results indicate that LinB does not restrict TCP to be bound productively in the active site and the water-mediated inhibition occurs in the process of TCP interacting with *** residues Ile134,Leu150,Phe154,Pro208,and Ile211 located on the cap domain are potential targets for mutagenesis researches.