Acta Phys. -Chim. Sin. ›› 2000, Vol. 16 ›› Issue (03): 221-225.doi: 10.3866/PKU.WHXB20000306

• ARTICLE • Previous Articles     Next Articles

Theoretic Studies of Dynamics Stability to Three Kinds of Metallothioneins

Hou Ting-Jun, An Yu, Ru Bing-Gen, Xu Xiao-Jie   

  1. College of Chemistry and Molecular Engineering,Peking University,Beijing 100871|College of Life Sciences,Peking University,Beijing 100871
  • Received:1999-06-25 Revised:1999-09-06 Published:2000-03-15
  • Contact: Xu Xiao-Jie


Molecular dynamics calculations were performed to monomers and dimers of three kinds of metallothioneins in water solution. For these kinds of metallothioneins, the structure of MT-II in rat liver obtained directly from Protein Data Bank, while other two structures of MT-I and MT-II in rabbit liver were constructed by homology modeling. The results of molecular dynamics showed that these three kinds of MTs possessed relatively high flexibility, which mainly derived from two residues in flexible region. To three kinds of monomer, the calculations results confirmed the view that the dynamics stability of α domain was better than that of β domain. Comparing the coordinates r.m.s, it could be found that the dimers are more stable than the monomers. The main reason is that the conformational space of these residues in the flexible region would be restricted to some extent when the dimers formed.

Key words: Molecular dynamics, Metallothionein, Dynamics stability, Homology modeling