Catalytic mechanism of human N-acetylserotonin methyltransferase: a theoretical investigation

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	Catalytic mechanism of human N-acetylserotonin methyltransferase: a theoretical investigation
	Wang, Li 1; Zhang, Ting 1; Li, Jieqiong 1; He, Chaozheng 2; He, Hongqing3 ; Zhang, Jinglai 1
刊名	MOLECULAR PHYSICS
	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
内容类型	期刊论文
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.