A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody
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Title
A QM/MM study on the origin of retro-aldolase activity of a catalytic antibodyDate
2021-04-26Publisher
The Royal Society of ChemistryBibliographic citation
DE RAFFELE, Daria; MARTÍ, Sergio; MOLINER, Vicent. A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody. Chemical Communications, 2021, 57.43: 5306-5309.Type
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Abstract
The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction ... [+]
The retro-aldolase mechanism of methodol catalysed by the catalytic antibody 33F12 is described based on the exploration of the free energy landscape obtained with QM/MM methods. The amino acids involved in the reaction have been identified, as well as their specific role played in the active site and in the flexibility of the loops. Finally, the comparison with a de novo enzyme RA95.5-8F provides a deeper understanding of catalytic differences between such different protein scaffolds. [-]
Is part of
Chem. Commun., 2021, 57Funder Name
Spanish Ministerio de Ciencia e Innovación | Generalitat Valenciana | Universitat Jaume I
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PGC2018-094852-B-C21 | AICO/2019/195 | UJI-B2020-03 | GRISOLIAP/2016052
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© The Royal Society of Chemistry 2021
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