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Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics study
Li, Yanwei1; Zhang, Ruiming1; Du, Likai2; Zhang, Qingzhu1; Wang, Wenxing1
2015
发表期刊RSC ADVANCES
卷号5期号:18页码:13871-13877
摘要The catalytic mechanism of chlorophenol 4-monooxygenase (TftD) toward substrates 2,4,5-trichlorophenol (2,4,5-TCP), 2,4,6-trichlorophenol (2,4,6-TCP), and 2,5-dichloro-p-hydroquinone (2,5-DiCHQ) was studied by quantum mechanical/molecular mechanical (QM/MM) investigations. The hydroxylation rather than dechlorination was found to be the rate determining step for all three substrates. Substantial energy barrier spreads on the hydroxylation steps have been found. The corresponding Boltzmann-weighted average barriers are 16.3, 17.8, and 19.7 kcal mol(-1) for 2,4,5-TCP, 2,4,6-TCP, and 2,5-DiCHQ, in accordance with the experimentally determined reaction rates. A previously unnoticed residue Arg100 was found to be important during the hydroxylation steps. Electrostatic influences of ten active site residues on the hydroxylation step were also investigated. Glu251 and Arg366 were highlighted as candidate residues for future mutation studies. In addition, we have shown that spatial location of 2,6-DiCHQ as well as the hydroxylation barrier are the two possible reasons why 2,6-DiCHQ cannot be further degraded by TftD.
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
DOI10.1039/c4ra16165c
关键词[WOS]BURKHOLDERIA-CEPACIA AC1100 ; MICROBIAL-DEGRADATION ; BACTERIAL-DEGRADATION ; OXIDOREDUCTASE TFTC ; CHLORINATED PHENOLS ; MOLECULAR-DYNAMICS ; SINGLE-MOLECULE ; HYDROXYLATION ; OXIDATION ; PROGRAM
收录类别SCI
语种英语
WOS研究方向Chemistry
WOS类目Chemistry, Multidisciplinary
WOS记录号WOS:000349434300076
引用统计
文献类型期刊论文
条目标识符http://ir.qibebt.ac.cn/handle/337004/6151
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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GB/T 7714
Li, Yanwei,Zhang, Ruiming,Du, Likai,et al. Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics study[J]. RSC ADVANCES,2015,5(18):13871-13877.
APA Li, Yanwei,Zhang, Ruiming,Du, Likai,Zhang, Qingzhu,&Wang, Wenxing.(2015).Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics study.RSC ADVANCES,5(18),13871-13877.
MLA Li, Yanwei,et al."Insights into the catalytic mechanism of chlorophenol 4-monooxygenase: a quantum mechanics/molecular mechanics study".RSC ADVANCES 5.18(2015):13871-13877.
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