Autor según el artículo: Josep M. Poblet; Albert Solé-Daura; Vincent Goovaerts; Karen Stroobants; Gregory Absillis; Pablo Jiménez-Lozano; Jonathan D. Hirst; Tatjana N. Parac-Vogt; Jorge J. Carbó
Departamento: Química Física i Inorgànica
Autor/es de la URV: POBLET RIUS, JOSEP MARIA; Albert Solé-Daura; Vincent Goovaerts; Karen Stroobants; Gregory Absillis; Pablo Jiménez-Lozano; Jonathan D. Hirst; Tatjana N. Parac-Vogt; CARBÓ MARTIN, JORGE JUAN
Palabras clave: proteins polyoxometalates molecular dynamics
Resumen: The molecular interactions between the CeIV-substituted Keggin anion [PW11O39Ce(OH2)4]3− (CeK) and hen egg-white lysozyme (HEWL) were investigated by molecular dynamics simulations. The analysis of CeK was compared with the CeIV-substituted Keggin dimer [(PW11O39)2Ce]10− (CeK2) and the ZrIV-substituted Lindqvist anion [W5O18Zr(OH2)(OH)]3− (ZrL) to understand how POM features such as shape, size, charge, or type of incorporated metal ion influence the POM⋅⋅⋅protein interactions. Simulations revealed two regions of the protein in which the CeK anion interacts strongly: cationic sites formed by Arg21 and by Arg45 and Arg68. The POMs chiefly interact with the side chains of the positively charged (arginines, lysines) and the polar uncharged residues (tyrosines, serines, aspargines) via electrostatic attraction and hydrogen bonding with the oxygen atoms of the POM framework. The CeK anion shows higher protein affinity than the CeK2 and ZrL anions, because it is less hydrophilic and it has the right size and shape for establishing interactions with several residues simultaneously. The larger, more negatively charged CeK2 anion has a high solvent-accessible surface, which is sub-optimal for the interaction, while the smaller ZrL anion is highly hydrophilic and cannot efficiently interact with several residues simultaneously.
Grupo de investigación: Química Quàntica
Áreas temáticas: Chemistry Química Química
Acceso a la licencia de uso: https://creativecommons.org/licenses/by/3.0/es/
ISSN: 1521-3765
Identificador del autor: 0000-0002-4533-0623; n/a; n/a; n/a; n/a; n/a; 0000-0002-2726-0983; 0000-0002-6188-3957; 0000-0002-3945-6721
Fecha de alta del registro: 2016-10-25
Página final: 15289
Volumen de revista: 22
Versión del articulo depositado: info:eu-repo/semantics/acceptedVersion
Enlace a la fuente original: http://onlinelibrary.wiley.com/doi/10.1002/chem.201602263/abstract
URL Documento de licencia: https://repositori.urv.cat/ca/proteccio-de-dades/
DOI del artículo: 10.1002/chem.201602263
Entidad: Universitat Rovira i Virgili
Año de publicación de la revista: 2016
Página inicial: 15280
Tipo de publicación: Article Artículo Article
Repositori URV