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A Theoretical Study of the Benzoylformate Decarboxylase Reaction Mechanism
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- Planas, Ferran (author)
- Stockholms universitet,Institutionen för organisk kemi
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- Sheng, Xiang (author)
- Stockholms universitet,Institutionen för organisk kemi
- McLeish, Michael J. (author)
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- (creator_code:org_t)
- 2018-06-26
- 2018
- English.
- In: Frontiers in Chemistry. - : Frontiers Media SA. - 2296-2646. ; 6
- Journal article (peer-reviewed)
Abstract
Subject headings
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- Density functional theory calculations are used to investigate the detailed reaction mechanism of benzoylformate decarboxylase, a thiamin diphosphate (ThDP)-dependent enzyme that catalyzes the nonoxidative decarboxylation of benzoylformate yielding benzaldehyde and carbon dioxide. A large model of the active site is constructed on the basis of the X-ray structure, and it is used to characterize the involved intermediates and transition states and evaluate their energies. There is generally good agreement between the calculations and available experimental data. The roles of the various active site residues are discussed and the results are compared to mutagenesis experiments. Importantly, the calculations identify off-cycle intermediate species of the ThDP cofactor that can have implications on the kinetics of the reaction.
Subject headings
- NATURVETENSKAP -- Kemi -- Organisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Organic Chemistry (hsv//eng)
Keyword
- enzyme mechanism
- computational chemistry
- active site model
- benzoylformate decarboxylase
- transition state
- catalytic mechanism
- potential energy profile
- thiamin diphosphate
Publication and Content Type
- ref (subject category)
- art (subject category)
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