Catalytic mechanism of C-F bond cleavage: insights from QM/MM analysis of fluoroacetate dehalogenase
文献类型：期刊论文
| 作者 | Li, Yanwei1; Zhang, Ruiming1; Du, Likai2 ; Zhang, Qingzhu1; Wang, Wenxing1
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| 刊名 | CATALYSIS SCIENCE & TECHNOLOGY
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| 出版日期 | 2016 |
| 卷号 | 6期号:1页码:73-80 |
| 英文摘要 | 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical |
| 研究领域[WOS] | Chemistry |
| 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记录号 | WOS:000366857300004 |
| 公开日期 | 2016-02-26 |
| 源URL | [http://ir.qibebt.ac.cn/handle/337004/6850]  |
| 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. 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. |
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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