Protein side chains facilitate Mg/Al exchange in model protein binding sites. |
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Authors: | Elixabete Rezabal Jose M Mercero Xabier Lopez Jesus M Ugalde |
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Affiliation: | Kimika Fakultatea, Euskal Herriko Unibertsitatea and Donostia International Physics Center, P. K. 1072, 20080 Donostia, Euskadi, Spain. |
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Abstract: | Among the most frequent protein binding sites served by Mg(II), we identify those which have higher affinity towards Al(III). We also estimate the free energies of metal exchange for all these binding sites taking into account solvent effects explicitly. The obtained results show that thermodynamically favored Mg(II)/Al(III) exchange reactions take place at a number of these metal binding sites, which could possibly be related to some dysfunctions of Mg(II)-dependent biological processes. Additionally, they shed light on the molecular basis of the toxicity of Al(III) in living organisms. |
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Keywords: | density functional calculations ligand effects metalloproteins metal–metal exchange solvent effects |
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