1999
DOI: 10.1021/ja984470t
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Competitive Binding in Magnesium Coordination Chemistry:  Water versus Ligands of Biological Interest

Abstract: 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 L m L‘ n ]2+ mz + ny + L z → [Mg(H2O)5- m - n L m +1L‘ n ]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 divalen… Show more

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Cited by 146 publications
(222 citation statements)
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“…However, due to the trans nature of peptide bonds, only two of the three Asps from the DXDD motif are likely to be able to participate in the hypothesized ligation of an inhibitory Mg 21 . Because Mg 21 is often coordinated by three protein-derived amino acid ligands (Dudev et al, 1999), there is the potential need for an additional ligand to fully coordinate this divalent metal ion. Accordingly, the difference in affinity of inhibitory Mg 21 binding between AgAS and AtCPS may arise from changes in the nature of this potential ligand (i.e.…”
Section: Discussionmentioning
confidence: 99%
“…However, due to the trans nature of peptide bonds, only two of the three Asps from the DXDD motif are likely to be able to participate in the hypothesized ligation of an inhibitory Mg 21 . Because Mg 21 is often coordinated by three protein-derived amino acid ligands (Dudev et al, 1999), there is the potential need for an additional ligand to fully coordinate this divalent metal ion. Accordingly, the difference in affinity of inhibitory Mg 21 binding between AgAS and AtCPS may arise from changes in the nature of this potential ligand (i.e.…”
Section: Discussionmentioning
confidence: 99%
“…We have also looked to biological systems to provide an understanding of the differences between divalent ion coordination modes, especially with respect to carboxylate ligands found in a wide range of protein environments [90][91][92][93][94]. Williams provides a clear indication that the most significant factors responsible for ion binding in biological systems are, inter alia, ion charge, ion size, ligand donor atom, and preferred coordination geometry [95].…”
Section: Colloids Interfacesmentioning
confidence: 99%
“…Thus, in connection with biological systems, binding of ions such as those considered in the present study is restricted to oxygen donor ligands, and specificity of Ca 2+ binding (e.g., relative to Mg 2+ ) is due to its size and less-restricted steric preferences compared with other ions. Ca 2+ shows a greater tendency for bidentate binding to carboxylate, compared with Mg 2+ [91], and a lower affinity for water [92,94].…”
Section: Colloids Interfacesmentioning
confidence: 99%
“…Mg 2ϩ binds tightly to H 2 O, with very high energies (40-80 kcal/mol) required for dehydration (24,25). These features dictate that Mg 2ϩ transporters should differ in significant ways from other cationic ion channels and transporters.…”
Section: Magnesium (Mgmentioning
confidence: 99%