title: Unique kinase catalytic mechanism of AceK with a single magnesium ion.
abstract: Isocitrate dehydrogenase kinase/phosphatase (AceK) is the founding member of the protein phosphorylation system in prokaryotes. Based on the novel and unique structural characteristics of AceK recently uncovered, we sought to understand its kinase reaction mechanism, along with other features involved in the phosphotransfer process. Herein we report density functional theory QM calculations of the mechanism of the phosphotransfer reaction catalysed by AceK. The transition states located by the QM calculations indicate that the phosphorylation reaction, catalysed by AceK, follows a dissociative mechanism with Asp457 serving as the catalytic base to accept the proton delivered by the substrate. Our results also revealed that AceK prefers a single Mg(2+)-containing active site in the phosphotransfer reaction. The catalytic roles of conserved residues in the active site are discussed.
authors: College of Chemistry, Beijing Normal University, Beijing, People's Republic of China.
authors: Quanjie
authors: Q
authors: Li
authors: Jimin
authors: J
authors: Zheng
authors: Hongwei
authors: H
authors: Tan
authors: Xichen
authors: X
authors: Li
authors: Guangju
authors: G
authors: Chen
authors: Zongchao
authors: Z
authors: Jia
mesh_terms: D000255:Adenosine Triphosphate / Q000737:chemistry; D055162:Biocatalysis; D020134:Catalytic Domain; D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry; D004926:Escherichia coli / Q000201:enzymology; D029968:Escherichia coli Proteins / Q000737:chemistry*; D006860:Hydrogen Bonding; D007521:Isocitrate Dehydrogenase; D008274:Magnesium / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D009097:Multienzyme Complexes / Q000737:chemistry*; D011485:Protein Binding; D011789:Quantum Theory; D013816:Thermodynamics
chemical_list: D056831:Coordination Complexes; D029968:Escherichia coli Proteins; D009097:Multienzyme Complexes; D000255:Adenosine Triphosphate; C548023:AceK protein, E coli; D007521:Isocitrate Dehydrogenase; D008274:Magnesium
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