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  Molecular dynamics study of taxadiene synthase catalysis

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.

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jcc25184-sup-0001-suppinfo01.pdf (Supplementary material), 2MB
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 Creators:
Escorcia, Andrés M.1, Author              
van Rijn, Jeaphianne1, Author              
Cheng, Gui-Juan1, Author              
Schrepfer, Patrick2, Author
Brück, Thomas B.2, Author
Thiel, Walter1, Author              
Affiliations:
1Research Department Thiel, Max-Planck-Institut für Kohlenforschung, Max Planck Society, ou_1445590              
2Professorship of Industrial Biocatalysis, Department of Chemistry, Technical University Munich, Lichtenberg Str. 4, Garching, Germany, ou_persistent22              

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Free keywords: terpene synthase; carbocation tumbling; water bridges; enzyme promiscuity; enzyme‐substrate complexes
 Abstract: 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.

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Language(s): eng - English
 Dates: 2018-01-252017-11-022018-01-262018-07-15
 Publication Status: Published online
 Pages: 11
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/jcc.25184
 Degree: -

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Title: Journal of Computational Chemistry
  Abbreviation : J. Comput. Chem.
Source Genre: Journal
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Publ. Info: New York : Wiley
Pages: - Volume / Issue: 39 (19) Sequence Number: - Start / End Page: 1215 - 1215 Identifier: ISSN: 0192-8651
CoNE: https://pure.mpg.de/cone/journals/resource/954925489848