Title |
A Theoretical Study of the Benzoylformate Decarboxylase Reaction Mechanism
|
---|---|
Published in |
Frontiers in Chemistry, June 2018
|
DOI | 10.3389/fchem.2018.00205 |
Pubmed ID | |
Authors |
Ferran Planas, Xiang Sheng, Michael J. McLeish, Fahmi Himo |
Abstract |
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. |
X Demographics
As of 1 July 2024, you may notice a temporary increase in the numbers of X profiles with Unknown location. Click here to learn more.
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 4 | 100% |
Demographic breakdown
Type | Count | As % |
---|---|---|
Scientists | 2 | 50% |
Members of the public | 2 | 50% |
Mendeley readers
Geographical breakdown
Country | Count | As % |
---|---|---|
Unknown | 23 | 100% |
Demographic breakdown
Readers by professional status | Count | As % |
---|---|---|
Student > Bachelor | 3 | 13% |
Student > Master | 3 | 13% |
Student > Ph. D. Student | 3 | 13% |
Unspecified | 2 | 9% |
Researcher | 2 | 9% |
Other | 3 | 13% |
Unknown | 7 | 30% |
Readers by discipline | Count | As % |
---|---|---|
Biochemistry, Genetics and Molecular Biology | 8 | 35% |
Chemistry | 4 | 17% |
Unspecified | 2 | 9% |
Agricultural and Biological Sciences | 1 | 4% |
Unknown | 8 | 35% |