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Catalytic mechanism of C-F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase
Li, Yanwei1; Zhang, Ruiming1; Du, Likai2; Zhang, Qingzhu1; Wang, Wenxing1
2016
发表期刊CATALYSIS SCIENCE & TECHNOLOGY
卷号6期号:1页码:73-80
摘要The catalytic mechanisms of fluoroacetate dehalogenase (FAcD) toward substrates fluoroacetate and chloroacetate were studied by a combined quantum mechanics/molecular mechanics (QM/MM) method. There are twenty snapshots considered for each of the three individual systems. By analyzing multiple independent snapshots, positive or negative relationships between energy barriers and structural parameters in defluorination and dechlorination processes were established. We have also shown that conformational variations may cause enzymatic preference differences toward competitive pathways. Besides residues Arg111, Arg114, His155, Trp156, and Tyr219, the importance of residues His109, Asp134, Lys181, and His280 during the defluorination process were also highlighted through electrostatic analysis. These results may provide clues for designing new biomimetic catalysts toward degradation of fluorinated compounds.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1039/c5cy00777a
关键词[WOS]BURKHOLDERIA SP FA1 ; SINGLE-MOLECULE ; ENZYME CATALYSIS ; DYNAMICS ; REACTIVITY ; PROGRAM ; OXIDATION ; FLUORINE ; CHARMM
收录类别SCI
语种英语
WOS研究方向Chemistry
项目资助者NSFC (National Natural Science Foundation of China)(21337001 ; SPNSFC (Shandong Provincial Natural Science Foundation, China)(ZR2015PB002) ; FRFSU (Fundamental Research Funds of Shandong University)(2015GN007) ; GFGCPSF (General Financial Grant from the China Postdoctoral Science Foundation)(2015M570594) ; 21577082 ; 21507073 ; 21177077)
WOS类目Chemistry, Physical
WOS记录号WOS:000366857300004
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文献类型期刊论文
条目标识符http://ir.qibebt.ac.cn/handle/337004/6850
专题蛋白质设计研究组
作者单位1.Shandong Univ, Environm Res Inst, Jinan 250100, Peoples R China
2.Chinese Acad Sci, Qingdao Inst Bioenergy & Bioproc Technol, Key Lab Biobased Mat, Qingdao 266101, Peoples R China
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Li, Yanwei,Zhang, Ruiming,Du, Likai,et al. Catalytic mechanism of C-F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase[J]. CATALYSIS SCIENCE & TECHNOLOGY,2016,6(1):73-80.
APA Li, Yanwei,Zhang, Ruiming,Du, Likai,Zhang, Qingzhu,&Wang, Wenxing.(2016).Catalytic mechanism of C-F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase.CATALYSIS SCIENCE & TECHNOLOGY,6(1),73-80.
MLA Li, Yanwei,et al."Catalytic mechanism of C-F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase".CATALYSIS SCIENCE & TECHNOLOGY 6.1(2016):73-80.
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