Catalytic mechanism of human N-acetylserotonin methyltransferase: a theoretical investigation
文献类型：期刊论文
| 作者 | Wang, Li1; Zhang, Ting1; Li, Jieqiong1; He, Chaozheng2; He, Hongqing3 ; Zhang, Jinglai1
|
| 刊名 | MOLECULAR PHYSICS
 |
| 出版日期 | 2015-11-17 |
| 卷号 | 113期号:22页码:3438-3449 |
| 关键词 | human N-acetylserotonin methyltransferase DFT deprotonation S-adenosyl-L-methionine methyl-transfer mechanism |
| 英文摘要 | The methyl-transfer mechanism of human N-acetylserotonin methyltransferase and the roles of several residues around the active sites are investigated by density function theory method. This enzyme will catalyse the conversion of N-acetylserotonin and S-adenosyl-L-methionine (SAM) into melatonin and S-asenosylhomocysteine, which is the terminal step in the melatonin (N-acetyl-5-methoxytryptamine) biosynthesis. The calculated results confirm that the methyl transfer and proton transfer will take place via a S(N)2 step with a concerted mechanism, which is different from the experimental estimation via a water bridge. The residues H255, D256, E311, and R252 play an important role in reducing the barrier height and inducing methyl transfer. In addition, a full SAM molecule is considered in this work, which is never explored in previous reports. We find that some residues around the SAM in the centre of active site are essential factors to influence the mechanism and barrier height. So a truncated SAM model may not be suitable for all reactions. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Physics, Atomic, Molecular & Chemical |
| 研究领域[WOS] | Physics |
| 关键词[WOS] | DENSITY-FUNCTIONAL THERMOCHEMISTRY ; POLARIZABLE CONTINUUM MODEL ; PINEAL-GLAND ; O-METHYLTRANSFERASE ; MELATONIN SYNTHESIS ; METHYL TRANSFER ; EXCHANGE ; ENZYME ; ACETYLTRANSFERASE ; BECKE |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000364828200009 |
| 公开日期 | 2015-12-29 |
| 源URL | [http://ir.wipm.ac.cn/handle/112942/9059]  |
| 专题 | 武汉物理与数学研究所_理论与交叉研究部 |
| 作者单位 | 1.Henan Univ, Inst Environm & Analyt Sci, Coll Chem & Chem Engn, Kaifeng, Peoples R China 2.Nanyang Normal Univ, Coll Phys & Elect Engn, Nanyang, Peoples R China 3.Chinese Acad Sci, Wuhan Inst Phys & Math, State Key Lab Magnet Resonance & Atom & Mol Phys, Wuhan Ctr Magnet Resonance, Wuhan, Peoples R China |
| 推荐引用方式 GB/T 7714 | Wang, Li,Zhang, Ting,Li, Jieqiong,et al. Catalytic mechanism of human N-acetylserotonin methyltransferase: a theoretical investigation[J]. MOLECULAR PHYSICS,2015,113(22):3438-3449. |
| APA | Wang, Li,Zhang, Ting,Li, Jieqiong,He, Chaozheng,He, Hongqing,&Zhang, Jinglai.(2015).Catalytic mechanism of human N-acetylserotonin methyltransferase: a theoretical investigation.MOLECULAR PHYSICS,113(22),3438-3449. |
| MLA | Wang, Li,et al."Catalytic mechanism of human N-acetylserotonin methyltransferase: a theoretical investigation".MOLECULAR PHYSICS 113.22(2015):3438-3449. |
入库方式： OAI收割
来源：武汉物理与数学研究所
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