ArticleProtein science : a publication of the Protein Society2006
How does activation loop phosphorylation modulate catalytic activity in the cAMP-dependent protein kinase: a theoretical study.
Article in Protein science : a publication of the Protein Society, 2006. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 23 papers.
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23 citing papers in PubMed.
- Activation of RSK by phosphomimetic substitution in the activation loop is prevented by structural constraints.Scientific reports · 2020Article
- Dynamic allostery-based molecular workings of kinase:peptide complexes.Proceedings of the National Academy of Sciences of the United States of America · 2019Article
- Two symmetric arginine residues play distinct roles inProceedings of the National Academy of Sciences of the United States of America · 2019Article
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- Recent advances in methods to assess the activity of the kinome.F1000Research · 2017Review
- Dynamic Allostery Mediated by a Conserved Tryptophan in the Tec Family Kinases.PLoS computational biology · 2016Article
- A QM/MM study of the associative mechanism for the phosphorylation reaction catalyzed by protein kinase A and its D166A mutant.Journal of computer-aided molecular design · 2014Article
- Structural dynamic analysis of apo and ATP-bound IRAK4 kinase.Scientific reports · 2014Article
- Computational delineation of tyrosyl-substrate recognition and catalytic landscapes by the epidermal growth factor receptor tyrosine kinase domain.Molecular bioSystems · 2014Article
- Article
- Reaction Pathway and Free Energy Profile for Cocaine Hydrolase-Catalyzed Hydrolysis of (-)-Cocaine.Journal of chemical theory and computation · 2012Article
- Phosphorylation of the Arp2 subunit relieves auto-inhibitory interactions for Arp2/3 complex activation.PLoS computational biology · 2011Article
- Reaction mechanism for cocaine esterase-catalyzed hydrolyses of (+)- and (-)-cocaine: unexpected common rate-determining step.The journal of physical chemistry. B · 2011Article
- Allosteric regulation of glycogen synthase kinase 3β: a theoretical study.Biochemistry · 2010Article
- Reaction pathway and free-energy barrier for reactivation of dimethylphosphoryl-inhibited human acetylcholinesterase.The journal of physical chemistry. B · 2009Article
- Fundamental reaction mechanism and free energy profile for (-)-cocaine hydrolysis catalyzed by cocaine esterase.Journal of the American Chemical Society · 2009Article
- Quantum mechanics/molecular mechanics investigation of the mechanism of phosphate transfer in human uridine-cytidine kinase 2.Organic & biomolecular chemistry · 2009Article
- PIK3CA somatic mutations in breast cancer: Mechanistic insights from Langevin dynamics simulations.Proteins · 2009Article
- Highly dissociative and concerted mechanism for the nicotinamide cleavage reaction in Sir2Tm enzyme suggested by ab initio QM/MM molecular dynamics simulations.Journal of the American Chemical Society · 2008Article
- Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.Annual review of physical chemistry · 2008Review
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3 authors.
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Abstract
Phosphorylation mediates the function of many proteins and enzymes. In the catalytic subunit of cAMP-dependent protein kinase, phosphorylation of Thr 197 in the activation loop strongly influences its catalytic activity. In order to provide theoretical understanding about this important regulatory process, classical molecular dynamics simulations and ab initio QM/MM calculations have been carried out on the wild-type PKA-Mg(2) ATP-substrate complex and its dephosphorylated mutant, T197A. It was found that pThr 197 not only facilitates the phosphoryl transfer reaction by stabilizing the transition state through electrostatic interactions but also strongly affects its essential protein dynamics as well as the active site conformation.
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