Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics study

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	Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics study
	Li, Yanwei 1; Zhang, Ruiming 1; Du, Likai 2; Zhang, Qingzhu 1; Wang, Wenxing 1
刊名	RSC ADVANCES
	2015
卷号	5 期号:82 页码:66591-66597
英文摘要	The catalytic mechanism of BphD (meta-cleavage product hydrolase, the fourth enzyme of the biphenyl catabolic pathway) toward its natural substrate 2-hydroxy-6-oxo-6-phenylhexa-2,4-dienoic acid (HOPDA) was investigated in atomistic detail by the QM/MM approach. The calculated Boltzmann-weighted average barriers favor a substrate-assisted acylation mechanism, and the most feasible acylation pathway involves a catalytic triad (Ser-His-Asp). The product (2-hydroxypenta-2,4-dienoic acid) of the acylation process is replaced by three water molecules, and one of which is involved in the deacylation process. The established acylation and deacylation mechanism may shed light on investigating the degradation processes of wt BphD toward hundreds of other differently chlorinated HOPDA. The roles of seventeen residues during the catalytic process of wt BphD toward HOPDA were also reported in search of new promising experimental mutation targets for the improvement of BphD catalytic efficiency.
WOS标题词	Science & Technology ; Physical Sciences
类目[WOS]	Chemistry, Multidisciplinary
研究领域[WOS]	Chemistry
关键词[WOS]	C-BOND HYDROLASE ; POLYCHLORINATED-BIPHENYLS ; SINGLE-MOLECULE ; MICROBIAL-DEGRADATION ; KEY ROLE ; DYNAMICS ; REACTIVITY ; PROGRAM ; ENZYMES ; BIODEGRADATION
收录类别	SCI
语种	英语
WOS记录号	WOS:000359251600012
公开日期	2015-12-24
内容类型	期刊论文
源URL	[http://ir.qibebt.ac.cn/handle/337004/6505]
专题	青岛生物能源与过程研究所_仿真模拟团队
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
推荐引用方式 GB/T 7714	Li, Yanwei,Zhang, Ruiming,Du, Likai,et al. Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics study[J]. RSC ADVANCES,2015,5(82):66591-66597.
APA	Li, Yanwei,Zhang, Ruiming,Du, Likai,Zhang, Qingzhu,&Wang, Wenxing.(2015).Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics study.RSC ADVANCES,5(82),66591-66597.
MLA	Li, Yanwei,et al."Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics study".RSC ADVANCES 5.82(2015):66591-66597.