A QM/MM study on the origin of retro-aldolase activity of a catalytic antibody
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Título
A QM/MM study on the origin of retro-aldolase activity of a catalytic antibodyFecha de publicación
2021-04-26Editor
The Royal Society of ChemistryCita bibliográfica
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.Tipo de documento
info:eu-repo/semantics/articleVersión
info:eu-repo/semantics/submittedVersionPalabras clave / Materias
Resumen
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. [-]
Publicado en
Chem. Commun., 2021, 57Entidad financiadora
Spanish Ministerio de Ciencia e Innovación | Generalitat Valenciana | Universitat Jaume I
Código del proyecto o subvención
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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info:eu-repo/semantics/openAccess
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info:eu-repo/semantics/openAccess
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