title: Protein side chains facilitate Mg/Al exchange in model protein binding sites.
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.
authors: Kimika Fakultatea, Euskal Herriko Unibertsitatea and Donostia International Physics Center, P. K. 1072, 20080 Donostia, Euskadi, Spain.
authors: Elixabete
authors: E
authors: Rezabal
authors: Jose M
authors: JM
authors: Mercero
authors: Xabier
authors: X
authors: Lopez
authors: Jesus M
authors: JM
authors: Ugalde
mesh_terms: D000535:Aluminum / Q000737:chemistry*; D001665:Binding Sites; D002412:Cations; D002627:Chemistry, Physical / Q000379:methods*; D030562:Databases, Protein; D008024:Ligands; D008274:Magnesium / Q000737:chemistry*; D008670:Metals / Q000737:chemistry; D008954:Models, Biological; D008956:Models, Chemical; D011485:Protein Binding; D011506:Proteins / Q000737:chemistry*; D011789:Quantum Theory; D012984:Software; D012997:Solvents; D013816:Thermodynamics
chemical_list: D002412:Cations; D008024:Ligands; D008670:Metals; D011506:Proteins; D012997:Solvents; D000535:Aluminum; D008274:Magnesium