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Mechanisms of metal-dependent non-redox decarboxylases from quantum chemical calculations
Stockholm University, Faculty of Science, Department of Organic Chemistry.ORCID iD: 0000-0002-1012-5611
Number of Authors: 22021 (English)In: Computational and Structural Biotechnology Journal, E-ISSN 2001-0370, Vol. 19, p. 3176-3186Article in journal (Refereed) Published
Abstract [en]

Quantum chemical calculations are today an extremely valuable tool for studying enzymatic reaction mechanisms. In this mini-review, we summarize our recent work on several metal-dependent decarboxylases, where we used the so-called cluster approach to decipher the details of the reaction mechanisms, including elucidation of the identity of the metal cofactors and the origins of substrate specificity. Decarboxylases are of growing potential for biocatalytic applications, as they can be used in the synthesis of novel compounds of, e.g., pharmaceutical interest. They can also be employed in the reverse direction, providing a strategy to synthesize value-added chemicals by CO2 fixation. A number of non-redox metal-dependent decarboxylases from the amidohydrolase superfamily have been demonstrated to have promiscuous carboxylation activities and have attracted great attention in the recent years. The computational mechanistic studies provide insights that are important for the further modification and utilization of these enzymes in industrial processes. The discussed enzymes are: 5-carboxyvanillate decarboxylase, gamma-resorcylate decarboxylase, 2,3-dihydroxybenzoic acid decarboxylase, and iso-orotate decarboxylase.

Place, publisher, year, edition, pages
2021. Vol. 19, p. 3176-3186
Keywords [en]
Biocatalysis, Decarboxylase, Reaction mechanism, Density functional theory, Transition state
National Category
Biological Sciences Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-197807DOI: 10.1016/j.csbj.2021.05.044ISI: 000684817100017PubMedID: 34141138OAI: oai:DiVA.org:su-197807DiVA, id: diva2:1603315
Available from: 2021-10-15 Created: 2021-10-15 Last updated: 2022-02-25Bibliographically approved

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Sheng, XiangHimo, Fahmi

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