Theoretical studies of the function switch and mechanism of AceK as a highly active ATPase

摘要: As a multi-function enzyme, AceK integrates kinase, phosphatase and ATPase activities in single active site. In contrast to most kinases, exhibits unusually high activity compared its kinase activities. The reason that possesses such regulation are still elusive. this work, we have employed DFT methods exploit the ATP hydrolysis mechanism of revealed dissociative pathway with an activation energy only 17.85 kcal mol−1, which is highly favorable for activity. may play role producing ADP as proton acceptor fulfill function. Based on our calculation structural analysis, binding substrate ICDH causes catalytically important residue, Asp477, flip over further suppress markedly increased 21.68 thus favoring or Our work has shed new light function switch AceK.