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

• BIOPHYSICAL CHEMISTRY • Previous Articles     Next Articles

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

SUN Hao1, JIANG Yong-Jun2, YU Qing-Sen3, GAO Hui3   

  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:2010-09-01 Revised:2010-10-15 Published:2010-12-31
  • Contact: JIANG Yong-Jun
  • Supported by:

    The project was supported by the National High Technology Research and Development Program of China (863) (2007AA02Z301), National Natural Science Foundation of China (20803063), Natural Science Foundation of Ningbo, China (2010A610024), and Key Scientific Research Foundation of Southwest Forestry University, China (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.

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