Publikation: Magnesium induced structural reorganization in the active site of adenylate kinase
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Phosphoryl transfer is a fundamental reaction in cellular signaling and metabolism that requires Mg2+ as an essential cofactor. While the primary function of Mg2+ is electrostatic activation of substrates, such as ATP, the full spectrum of catalytic mechanisms exerted by Mg2+ is not known. In this study, we integrate structural biology methods, molecular dynamic (MD) simulations, phylogeny, and enzymology assays to provide molecular insights into Mg2+-dependent structural reorganization in the active site of the metabolic enzyme adenylate kinase. Our results demonstrate that Mg2+ induces a conformational rearrangement of the substrates (ATP and ADP), resulting in a 30° adjustment of the angle essential for reversible phosphoryl transfer, thereby optimizing it for catalysis. MD simulations revealed transitions between conformational substates that link the fluctuation of the angle to large-scale enzyme dynamics. The findings contribute detailed insight into Mg2+ activation of enzymes and may be relevant for reversible and irreversible phosphoryl transfer reactions.
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NAM, Kwangho, Abdul Raafik Arattu THODIKA, Sonja TISCHLIK, Chanrith PHOEURK, Tamás Milán NAGY, Léon SCHIERHOLZ, Jörgen ÅDÉN, Malte DRESCHER, A. Elisabeth SAUER-ERIKSSON, Magnus WOLF-WATZ, 2024. Magnesium induced structural reorganization in the active site of adenylate kinase. In: Science Advances. American Association for the Advancement of Science (AAAS). 2024, 10(32), eado5504. eISSN 2375-2548. Verfügbar unter: doi: 10.1126/sciadv.ado5504BibTex
@article{Nam2024-08-09Magne-71086, year={2024}, doi={10.1126/sciadv.ado5504}, title={Magnesium induced structural reorganization in the active site of adenylate kinase}, number={32}, volume={10}, journal={Science Advances}, author={Nam, Kwangho and Thodika, Abdul Raafik Arattu and Tischlik, Sonja and Phoeurk, Chanrith and Nagy, Tamás Milán and Schierholz, Léon and Ådén, Jörgen and Drescher, Malte and Sauer-Eriksson, A. Elisabeth and Wolf-Watz, Magnus}, note={Article Number: eado5504} }
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