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Conformational Selection versus Induced Fit in Kinases: The Case of PI3K-γ

Authors

  • Dr. Marco D'Abramo,

    1. Structural Biology and Biocomputing Programme, Spanish National Cancer Research Center (CNIO), C/Melchor Fernandez Almagro 3, 28029 Madrid (Spain)
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  • Dr. Obdulia Rabal,

    1. Experimental Therapeutics Programme, Spanish National Cancer Research Center (CNIO), C/Melchor Fernandez Almagro 3, 28029 Madrid (Spain)
    2. Current address: Small Molecule Discovery, Center for Applied Medical Research (CIMA), University of Navarra, Pamplona (Spain)
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  • Dr. Julen Oyarzabal,

    Corresponding author
    1. Experimental Therapeutics Programme, Spanish National Cancer Research Center (CNIO), C/Melchor Fernandez Almagro 3, 28029 Madrid (Spain)
    2. Current address: Small Molecule Discovery, Center for Applied Medical Research (CIMA), University of Navarra, Pamplona (Spain)
    • Experimental Therapeutics Programme, Spanish National Cancer Research Center (CNIO), C/Melchor Fernandez Almagro 3, 28029 Madrid (Spain)
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  • Dr. Francesco Luigi Gervasio

    Corresponding author
    1. Structural Biology and Biocomputing Programme, Spanish National Cancer Research Center (CNIO), C/Melchor Fernandez Almagro 3, 28029 Madrid (Spain)
    • Structural Biology and Biocomputing Programme, Spanish National Cancer Research Center (CNIO), C/Melchor Fernandez Almagro 3, 28029 Madrid (Spain)
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  • We acknowledge support from a Spanish Science and Innovation (MICINN) grant (BIO2010-20166, “AlteredDynamics”) and the Barcelona Supercomputing Center for supercomputer time.

Abstract

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Kinasebindung: Der Mechanismus der molekularen Erkennung in der pharmakologisch relevanten Phosphoinositid-3-Kinase PI3K-γ wurde mit Moleküldynamiksimulationen, Gibbs-Energie-Berechnungen und Docking-Studien untersucht. Eine Kombination zweier postulierter Mechanismen – einer konformativen Selektion und einer induzierten Passform – kann die Bindungsereignisse zwischen Ligand und Zielprotein am besten erklären.

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