Molecular mechanisms in the selective basal activation of pyrabactin receptor 1: Comparative analysis of mutants

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DOIResolve DOI: http://doi.org/10.1016/j.fob.2014.05.001
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TypeArticle
Journal titleFEBS Open Bio
ISSN2211-5463
Volume4
Pages496509; # of pages: 14
Subjectabscisic acid; homodimer; mutant protein; pyrabactin receptor 1; in vitro study; molecular dynamics; mutation; protein analysis; protein function; protein structure; signal transduction; simulation
AbstractPyrabactin receptors (PYR) play a central role in abscisic acid (ABA) signal transduction; they are ABA receptors that inhibit type 2C protein phosphatases (PP2C). Molecular aspects contributing to increased basal activity of PYR against PP2C are studied by molecular dynamics (MD) simulations. An extensive series of MD simulations of the apo-form of mutagenized PYR1 as a homodimer and in complex with homology to ABA-insensitive 1 (HAB1) phosphatase are reported. In order to investigate the detailed molecular mechanisms mediating PYR1 activity, the MD data was analyzed by essential collective dynamics (ECD), a novel approach that allows the identification, with atomic resolution, of persistent dynamic correlations based on relatively short MD trajectories. Employing the ECD method, the effects of select mutations on the structure and dynamics of the PYR1 complexes were investigated and considered in the context of experimentally determined constitutive activities against HAB1. Approaches to rationally design constitutively active PYR1 constructs to increase PP2C inhibition are discussed.
Publication date
PublisherWiley
LanguageEnglish
AffiliationNational Research Council Canada; National Institute for Nanotechnology; Aquatic and Crop Resource Development
Peer reviewedYes
NPARC number21272783
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Record identifier7bda731e-ce13-4b10-8501-8aca2f7de443
Record created2014-12-03
Record modified2016-05-09
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