title: A modeling study of alphaB-crystallin in complex with zinc for seeking of correlations between chaperone-like activity and exposure of hydrophobic surfaces.
abstract: Three-dimensional models for alphaB-crystallin and its complex with zinc were obtained by molecular homology modeling and quantum mechanical calculations in order to explain the effect of the metal on the chaperone-like activity of alphaB-crystallin. In fact, measurements of the chaperone-like activity of alphaB-crystallin revealed that it is significantly increased in presence of the zinc. The theoretical models allowed us to estimate the increased exposition of hydrophobic residues caused by the presence of zinc, suggesting a relationship between structural changes and the increased chaperone-like activity.
authors.affiliation: Dipartimento di Chimica, Università degli Studi di Sassari, Via Vienna 2, 07100 Sassari, Italy.
authors.forename: Alessio
authors.initials: A
authors.lastname: Coi
authors.forename: Anna Maria
authors.initials: AM
authors.lastname: Bianucci
authors.forename: Maria Luisa
authors.initials: ML
authors.lastname: Ganadu
authors.forename: Giovanni Maria
authors.initials: GM
authors.lastname: Mura
mesh_terms: D000818:Animals; D004305:Dose-Response Relationship, Drug; D004926:Escherichia coli / Q000378:metabolism; D006801:Humans; D007328:Insulin / Q000737:chemistry / Q000494:pharmacology; D007700:Kinetics; D046911:Macromolecular Substances / Q000737:chemistry; D008956:Models, Chemical; D008958:Models, Molecular; D018832:Molecular Chaperones / Q000737:chemistry; D011487:Protein Conformation; D011994:Recombinant Proteins / Q000737:chemistry; D013696:Temperature; D013997:Time Factors; D015032:Zinc / Q000737:chemistry*; D017967:Zinc Compounds / Q000737:chemistry; D038203:alpha-Crystallin B Chain / Q000737:chemistry*
chemical_list: D007328:Insulin; D046911:Macromolecular Substances; D018832:Molecular Chaperones; D011994:Recombinant Proteins; D017967:Zinc Compounds; D038203:alpha-Crystallin B Chain; D015032:Zinc