title: Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy.
abstract: Human galectin-1, a galactosil-terminal sugar binding soluble protein, is a potent multifunctional effector that participates in specific protein-carbohydrate and protein-protein interactions. Recent studies revealed that it plays a key role as a modulator of cellular differentiation and immunological response. In this work, we have investigated the solvation properties of the carbohydrate recognition domain of Gal-1 by means of molecular dynamics simulations. Water sites (ws) were identified in terms of radial and angular distribution functions, and properties such as water residence times, interaction energies, and free-energy contributions were evaluated for those sites. Our results allowed us to correlate the thermodynamic properties of the ws and their binding pattern with the N-acetilgalactoside ligand. These results let us further infer that the water molecules located at the ws, which exhibit much more favorable binding, are the ones replaced by -OH groups of the sugar.
authors.affiliation: Instituto Superior de Investigaciones Biológicas CONICET, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de TucumAn, Chacabuco 461, T4000ILI San Miguel de TucumAn, TucumAn, Argentina.
authors.forename: Santiago
authors.initials: S
authors.lastname: Di Lella
authors.forename: Marcelo A
authors.initials: MA
authors.lastname: Martí
authors.forename: R María S
authors.initials: RM
authors.lastname: Alvarez
authors.forename: Darío A
authors.initials: DA
authors.lastname: Estrin
authors.forename: Juan C Díaz
authors.initials: JC
authors.lastname: Ricci
mesh_terms: D000596:Amino Acids / Q000737:chemistry / Q000378:metabolism; D001665:Binding Sites; D050260:Carbohydrate Metabolism; D002241:Carbohydrates / Q000737:chemistry*; D003198:Computer Simulation; D019281:Dimerization; D037483:Galectin 1 / Q000737:chemistry* / Q000235:genetics / Q000378:metabolism*; D006801:Humans; D006860:Hydrogen Bonding; D008024:Ligands; D008958:Models, Molecular; D020836:Protein Structure, Quaternary; D017434:Protein Structure, Tertiary; D012997:Solvents / Q000737:chemistry*; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D000596:Amino Acids; D002241:Carbohydrates; D037483:Galectin 1; D008024:Ligands; D012997:Solvents; D014867:Water