Acta Phys. -Chim. Sin. ›› 2009, Vol. 25 ›› Issue (04): 635-639.doi: 10.3866/PKU.WHXB20090405

• ARTICLE • Previous Articles     Next Articles

Molecular Dynamics Simulation of Significant Roles of Structural Water Molecules in Glycogen Synthase Kinase-3β

 SUN Hao, JIANG Yong-Jun, YU Qing-Sen, ZOU Jian-Wei   

  1. Department of Chemistry, Zhejiang University, Hangzhou 310027, P. R. China; Key Laboratory for Molecular Design and Nutrition Engineering of Ningbo City, Ningbo Institute of Technology, Zhejiang University, Ningbo 315100, Zhejiang Province, P. R. China
  • Received:2008-11-27 Revised:2009-01-07 Published:2009-03-31
  • Contact: JIANG Yong-Jun


In this paper, we illustrate the significant role of structural water in GSK-3βusing a dynamic simulation. We find that without structural water, the adenine moiety of ATP will drift from its correct position and prevent the formation of a H-bonding network. Conserved Lys85 can only form one H-bond with ATP and the in-line phosphoryl transfer mechanism would probably be destroyed. Glu97 and Lys85 are removed from ATP and the side chain of Arg96 will turn away, which can prevent substrate binding.

Key words: Glycogen synthase kinase-3β, Structural water molecule, Molecular dynamics simulation