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Exploring the mechanism of shikimate kinase through quantum mechanical and molecular mechanical (QM/MM) methods
Umeå University, Faculty of Science and Technology, High Performance Computing Center North (HPC2N).
2021 (English)In: Biophysica, ISSN 2673-4125, Vol. 1, no 3, p. 334-343Article in journal (Refereed) Published
Abstract [en]

The chemical step of Shikimate Kinase Helicobacter pylori, involving the transfer of a phosphoryl group, has been studied by using quantum mechanical and molecular mechanical (QM/MM) methods. Understanding the mechanism of this chemical step, present in bacteria and other microorganisms but absent in humans, can lead to the development of novel drugs for the treatment of common diseases caused by those pathogenic organisms. Different mechanisms including associative, dissociative, and concerted have been proposed up to now but there is not a consensus on the type of pathway that the reaction follows. Herein, we found that the mechanism has features from the associative and concerted types. An analysis of the free energy landscape of the chemical step reveals that the reaction is a two-step process without a well-defined intermediate state.

Place, publisher, year, edition, pages
Basel, Switzerland: MDPI, 2021. Vol. 1, no 3, p. 334-343
Keywords [en]
catalysis, shikimate, kinase, quantum, mechanical, phosphoryl, transfer
National Category
Theoretical Chemistry
Research subject
Biochemistry
Identifiers
URN: urn:nbn:se:umu:diva-187901DOI: 10.3390/biophysica1030025ISI: 001274264000001Scopus ID: 2-s2.0-85150905581OAI: oai:DiVA.org:umu-187901DiVA, id: diva2:1596994
Available from: 2021-09-23 Created: 2021-09-23 Last updated: 2025-04-24Bibliographically approved

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Ojeda-May, Pedro

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CiteExportLink to record
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Citation style
  • apa
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