文献类型：期刊文献

英文题名：The Important Role of Halogen Bond in Substrate Selectivity of Enzymatic Catalysis

作者：Jiang, Shuiqin[1];Zhang, Lujia[1];Cui, Dongbin[1];Yao, Zhiqiang[1];Gao, Bei[1];Lin, Jinping[1];Wei, Dongzhi[1]

机构：[1]East China Univ Sci & Technol, New World Inst Biotechnol, State Key Lab Bioreactor Engn, Shanghai 200237, Peoples R China

年份：2016

卷号：6

外文期刊名：SCIENTIFIC REPORTS

收录：;WOS:【SCI-EXPANDED(收录号:WOS:000385177700001)】；

基金：This work was supported by National Natural Science Foundation of China (No. 31571786), National Basic Research Program of China (973) (No. 2012CB721003), Natural Science Foundation of Shanghai (No. 16ZR1449500), National Key Research Program of China (No. 2016YFA0501701), Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund (the second phase), Open Funding Project of the State Key Laboratory of Bioreactor Engineering.

语种：英文

摘要：The use of halogen bond is widespread in drug discovery, design, and clinical trials, but is overlooked in drug biosynthesis. Here, the role of halogen bond in the nitrilase-catalyzed synthesis of ortho-, meta-, and para-chlorophenylacetic acid was investigated. Different distributions of halogen bond induced changes of substrate binding conformation and affected substrate selectivity. By engineering the halogen interaction, the substrate selectivity of the enzyme changed, with the implication that halogen bond plays an important role in biosynthesis and should be used as an efficient and reliable tool in enzymatic drug synthesis.