Competitive binding in magnesium coordination chemistry: Water versus ligands of biological interest

被引:149
|
作者
Dudev, T
Cowan, JA
Lim, C [1 ]
机构
[1] Acad Sinica, Inst Biomed Sci, Taipei 11529, Taiwan
[2] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA
[3] Natl Tsing Hua Univ, Dept Chem, Hsinchu 300, Taiwan
关键词
D O I
10.1021/ja984470t
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Density functional theory and continuum dielectric methods have been employed to evaluate the free energy of successive aqua-substitution reactions: [Mg(H2O)(6-m-n)LmLn'](2+mz+ny) + L-z --> [Mg(H2O)(5-m-n)Lm+1Ln'](2+(m+1)z+ny) + H2O. The ligands L-z or L'(y) under consideration are simple organic molecules that model the amino acid residues that are most commonly found as protein ligands to divalent magnesium. In addition, the Protein Data Bank was surveyed for 3-dimensional protein structures of magnesium-binding sites containing only amino acid ligands. The results obtained were used to delineate the most thermodynamically preferable inner-sphere coordination environment for magnesium. The results also suggest an explanation for two phenomena: (i) the observed inner-sphere binding mode of Mg2+ to proteins and (ii) the unique role of Mg2+ as a carrier of water molecules that mediate enzymatic hydrolysis reactions.
引用
收藏
页码:7665 / 7673
页数:9
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