Citation: SUN Hao, JIANG Yong-Jun, YU Qing-Sen, GAO Hui. Molecular Dynamics Simulations on the Role of Structural Mg²⁺ Ions in Phosphoryl Transfer Catalyzed by GSK-3β[J]. Acta Physico-Chimica Sinica, ;2011, 27(01): 207-212. doi: 10.3866/PKU.WHXB20110116 shu

Molecular Dynamics Simulations on the Role of Structural Mg²⁺ Ions in Phosphoryl Transfer Catalyzed by GSK-3β

1.
1. Southwest Forestry University, Kunming 650224, P. R. China;
2. Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315100, Zhejiang Province, P. R. China;
3. Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China

Received Date: 1 September 2010
Available Online: 30 November 2010
Fund Project: 国家高技术研究发展计划(863)(2007AA02Z301) (863)(2007AA02Z301) 国家自然科学基金(20803063) (20803063) 宁波市自然科学基金(2010A610024) (2010A610024)西南林业大学重点科研基金(110932)资助项目 (110932)

Glycogen synthase kinase-3β(GSK-3β) is a kind of serine/threonine protein kinase. It regulates the synthesis of glycogen and plays an important part in several signal pathways. It is believed to be an important target for a number of diseases such as diabetes, cancers, chronic inflammation, and Alzheimer's disease. Mg²⁺ ions are conserved structural metal ions in GSK-3β and they interact with adenosine-triphosphate (ATP). They are very important in phosphoryl transfer in the kinase. In this paper, the effect of two Mg²⁺ ions (Mg²⁺_I, Mg²⁺_II) on GSK-3β is illustrated. Mg²⁺ can stabilize the conformation of GSK-3β and ATP. Without Mg²⁺, the stabilization of GSK-3β reduces explicitly and the conformation of ATP changes. Mg²⁺_I is important in the phosphorylation reaction while Mg²⁺_II is essential and Lys183 alone cannot maintain the conformation of ATP without the assistance of Mg²⁺_II . ATP forms intramolecular hydrogen bonds and adopts a folded conformation when both Mg²⁺_I and Mg²⁺_II are absent.
- GSK-3β kinase,
- Phosphoryl transfer,
- Mg²⁺,
- Structural metal ion,
- Molecular dynamics simulation
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通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

Molecular Dynamics Simulations on the Role of Structural Mg2+ Ions in Phosphoryl Transfer Catalyzed by GSK-3β

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通讯作者: 陈斌, bchen63@163.com

Molecular Dynamics Simulations on the Role of Structural Mg²⁺ Ions in Phosphoryl Transfer Catalyzed by GSK-3β