Artículo
Packing defects functionalize soluble proteins
Fecha de publicación:
03/2015
Editorial:
Wiley
Revista:
FEBS Letters
ISSN:
0014-5793
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
This work explores the participation of protein packing defects, the so-called dehydrons, in biochemical events. We delineate the enabling role of dehydrons as activators of nucleophilic groups. This activation results from the induction of chemical basicity in interfacial water molecules, promoting deprotonation of adjacent nucleophiles. Through multiple steering molecular dynamics with pulling along the proton-displacement coordinate, we show that nucleophilic groups are functionally enabled by nearby dehydrons that promote proton transference. The computations are validated against experimentally determined pKa decreases at functional sites and biochemical probes of deregulated catalytic activity arising from dehydron-generating mutations.2015 Federation of European Biochemical Societies. Published by Elsevier B.V. All rights reserved.
Palabras clave:
Molecular Biophysics
,
Dehydron
,
Enzyme
,
Biomolecular Interface
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Identificadores
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Articulos(IAM)
Articulos de INST.ARG.DE MATEMATICAS "ALBERTO CALDERON"
Articulos de INST.ARG.DE MATEMATICAS "ALBERTO CALDERON"
Citación
Fernandez, Ariel; Packing defects functionalize soluble proteins; Wiley; FEBS Letters; 589; 9; 3-2015; 967-973
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