Insight into the catalytic mechanism of meta-cleavage product hydrolase BphD: a quantum mechanics/molecular mechanics study
文献类型：期刊论文
| 作者 | Li, Yanwei1; Zhang, Ruiming1; Du, Likai2 ; Zhang, Qingzhu1; Wang, Wenxing1
|
| 刊名 | RSC ADVANCES
 |
| 出版日期 | 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 |
| 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. |
入库方式： OAI收割
来源：青岛生物能源与过程研究所
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