Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinates
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Otros documentos de la autoría: García Meseguer, Rafael; Martí Forés, Sergio; Ruiz-Pernía, José Javier; Moliner, Vicent; Tuñón, Iñaki
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Mostrar el registro completo del ítemcomunitat-uji-handle:10234/9
comunitat-uji-handle2:10234/7013
comunitat-uji-handle3:10234/8638
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Título
Studying the role of protein dynamics in an SN2 enzyme reaction using free-energy surfaces and solvent coordinatesAutoría
Fecha de publicación
2013Editor
Nature Publishing GroupISSN
1755-4330Tipo de documento
info:eu-repo/semantics/articleVersión de la editorial
http://www.nature.com/nchem/journal/v5/n7/full/nchem.1660.htmlVersión
info:eu-repo/semantics/submittedVersionResumen
Conformational changes drive the protein through the catalytic cycle allowing, for example, substrate binding or product release. However, the impact of protein motions in the chemical step is a very controversial ... [+]
Conformational changes drive the protein through the catalytic cycle allowing, for example, substrate binding or product release. However, the impact of protein motions in the chemical step is a very controversial issue. It has been proposed that Transition State Theory could be insufficient to account for the catalytic effect of enzymes and that protein motions should be dynamically described. We propose the use of free energy surfaces, obtained as a function of a chemical and an environmental coordinate, as an efficient way to elucidate the role of protein structure and motions during the reaction. This study shows that the protein structure provides the adequate environment for the progress of the reaction, although certain degree of flexibility is needed to attain the full catalytic effect. However, these motions do not introduce significant dynamical corrections to the rate constant and can be described as equilibrium fluctuations. [-]
Publicado en
Nature Chemistry, vol. 5, n. 7, p. 566–571Derechos de acceso
http://rightsstatements.org/vocab/CNE/1.0/
info:eu-repo/semantics/openAccess
info:eu-repo/semantics/openAccess
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