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Molecular dynamics study of taxadiene synthase catalysis

MPG-Autoren
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Escorcia,  Andrés M.
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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van Rijn,  Jeaphianne
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Cheng,  Gui-Juan
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Thiel,  Walter
Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society;

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Zitation

Escorcia, A. M., van Rijn, J., Cheng, G.-J., Schrepfer, P., Brück, T. B., & Thiel, W. (2018). Molecular dynamics study of taxadiene synthase catalysis. Journal of Computational Chemistry, 39(19), 1215-1215. doi:10.1002/jcc.25184.


Zitierlink: http://hdl.handle.net/21.11116/0000-0001-E1AE-D
Zusammenfassung
Molecular dynamics (MD) simulations have been performed to study the dynamic behavior of noncovalent enzyme carbocation complexes involved in the cyclization of geranylgeranyl diphosphate to taxadiene catalyzed by taxadiene synthase (TXS). Taxadiene and the observed four side products originate from the deprotonation of carbocation intermediates. The MD simulations of the TXS carbocation complexes provide insights into potential deprotonation mechanisms of such carbocations. The MD results do not support a previous hypothesis that carbocation tumbling is a key factor in the deprotonation of the carbocations by pyrophosphate. Instead water bridges are identified which may allow the formation of side products via multiple proton transfer reactions. A novel reaction path for taxadiene formation is proposed on the basis of the simulations.