Theoretical study on the activation mechanism of AMP-kinase by means of Molecular Dynamics Simulations
Document typeConference report
PublisherBarcelona Supercomputing Center
Rights accessOpen Access
Mammalian AMP-activated protein kinase (AMPK) is a Ser108/Thr132 heterotrimeric enzyme complex (one catalytic subunit a and two regulatory subunits b and g) with a key role as sensor in the cellular energy homeostasis. This function confers AMPK a major role in numerous metabolic disorders, such as type 2 diabetes, obesity and cancer, and explains the progressive interest as a therapeutic target. AMPK is regulated by several mechanisms including indirect and direct activators, which show clear specificity by a particular subunit. We have carried out a series of molecular dynamic simulations of the apo and holo forms of AMPK to gain insight into the mechanism of AMPK activation.
CitationEstarellas, C. [et al.]. Theoretical study on the activation mechanism of AMP-kinase by means of Molecular Dynamics Simulations. A: "BSC Doctoral Symposium (2nd: 2015: Barcelona)". 2nd ed. Barcelona: Barcelona Supercomputing Center, 2015, p. 132-133.