分子动力学模拟研究结构金属镁离子在GSK-3β激酶磷酸化中的作用

doi:10.3866/PKU.WHXB20110116

Abstract

Abstract:

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.

Key words: GSK-3β kinase, Phosphoryl transfer, Mg²⁺, Structural metal ion, Molecular dynamics simulation

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 Phys. -Chim. Sin. 2011, 27(01), 207-212. doi: 10.3866/PKU.WHXB20110116

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

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