Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase

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	Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase
	Sheng, Xiang ; Gao, Jun ; Liu, Yongjun ; Liu, Chengbu
	2013-07-01
发表期刊	JOURNAL OF MOLECULAR GRAPHICS & MODELLING ; Sheng, X; Gao, J; Liu, YJ; Liu, CB.Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase,JOURNAL OF MOLECULAR GRAPHICS & MODELLING,2013,44():17-25
摘要	Saccharopine dehydrogenase (SDH) is the last enzyme in the AAA pathway of L-lysine biosynthesis. On the basis of crystal structures of SDH, the whole catalytic cycle of SDH has been studied by using density functional theory (DFT) method. Calculation results indicate that hydride transfer is the rate-limiting step with an energy barrier of 25.02 kcal/mol, and the overall catalytic reaction is calculated to be endothermic by 9.63 kcal/mol. Residue Lys77 is proved to be functional only in the process of saccharopine deprotonation until the formation of product L-lysine, and residue His96 is confirmed to take part in multiple proton transfer processes and can be described as a proton transfer station. From the point of view of energy, the SDH catalytic reaction for the synthesis of L-lysine is unfavorable compared with its reverse reaction for the synthesis of saccharopine. These results are essentially consistent with the experimental observations from pH dependence of kinetic parameters and isotope effects. (C) 2013 Elsevier Inc. All rights reserved.
出版者	ELSEVIER SCIENCE INC
文献类型	期刊论文
条目标识符	http://210.75.249.4/handle/363003/37092
专题	中国科学院西北高原生物研究所
推荐引用方式 GB/T 7714	Sheng, Xiang,Gao, Jun,Liu, Yongjun,et al. Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase[J]. JOURNAL OF MOLECULAR GRAPHICS & MODELLING, Sheng, X; Gao, J; Liu, YJ; Liu, CB.Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase,JOURNAL OF MOLECULAR GRAPHICS & MODELLING,2013,44():17-25,2013.
APA	Sheng, Xiang,Gao, Jun,Liu, Yongjun,&Liu, Chengbu.(2013).Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase.JOURNAL OF MOLECULAR GRAPHICS & MODELLING.
MLA	Sheng, Xiang,et al."Theoretical study on the proton shuttle mechanism of saccharopine dehydrogenase".JOURNAL OF MOLECULAR GRAPHICS & MODELLING (2013).