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Abstract:

Water molecules, rigidly associated to protein surfaces, play a key role in stabilizing biomolecules and participating in their biological functions. Recent studies on the solvation properties of the carbohydrate recognition domain of Galectin-1 by means of molecular dynamic simulations have revealed the existence of several water sites which were well correlated to both the bound water molecules observed in the crystal structure of the protein in the free state and to some of the hydroxyl groups of the carbohydrate ligand observed in the crystal structure of the complexed protein. In this work, we present a study using quantum mechanical methods (B3LYP/6-311++G(3df,3dp)//B3LYP/6-31+G(d)) to determine the energy involved in the binding of these water molecules to specific amino acids in the carbohydrate recognition domain of the protein. By modeling the hydroxyl groups of the carbohydrate by methanol, the energies associated to the local interactions between the ligand and the protein have been evaluated by replacing specific water molecules with methanol. The values of the binding energies have been compared to those previously obtained by the molecular dynamic method. © 2010 Elsevier B.V. All rights reserved.

Registro:

Documento: Artículo
Título:Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain
Autor:Di Lella, S.; Petruk, A.A.; De Armiño, D.J.A.; Álvarez, R.M.S.
Filiación:Departamento de Química Inorgánica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pabellón 2, C1428EHA, Ciudad de Buenos Aires, Argentina
Instituto Superior de Investigaciones Biológicas (CONICET), Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Chacabuco 461, T4000ILI San Miguel de Tucumán, Tucumán, Argentina
Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, T4000CAN San Miguel de Tucumán, Tucumán, Argentina
Palabras clave:Binding energies; Galectin-1; Hydrogen-bonding interactions; Quantum chemical calculations; Amino acids; Binding energy; Bins; Carbohydrates; Chemical bonds; Crystal structure; Hydrogen bonds; Ligands; Methanol; Molecular biology; Molecular dynamics; Proteins; Quantum chemistry; Quantum theory; Bound water molecules; Carbohydrate-recognition domains; Galectin-1; Hydrogen bonding interactions; Intermolecular interactions; Quantum chemical calculations; Quantum mechanical method; Solvation properties; Biological functions; Molecules
Año:2010
Volumen:978
Número:1-3
Página de inicio:220
Página de fin:228
DOI: http://dx.doi.org/10.1016/j.molstruc.2010.03.008
Título revista:Journal of Molecular Structure
Título revista abreviado:J. Mol. Struct.
ISSN:00222860
CODEN:JMOSB
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00222860_v978_n1-3_p220_DiLella

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Citas:

---------- APA ----------
Di Lella, S., Petruk, A.A., De Armiño, D.J.A. & Álvarez, R.M.S. (2010) . Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain. Journal of Molecular Structure, 978(1-3), 220-228.
http://dx.doi.org/10.1016/j.molstruc.2010.03.008
---------- CHICAGO ----------
Di Lella, S., Petruk, A.A., De Armiño, D.J.A., Álvarez, R.M.S. "Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain" . Journal of Molecular Structure 978, no. 1-3 (2010) : 220-228.
http://dx.doi.org/10.1016/j.molstruc.2010.03.008
---------- MLA ----------
Di Lella, S., Petruk, A.A., De Armiño, D.J.A., Álvarez, R.M.S. "Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain" . Journal of Molecular Structure, vol. 978, no. 1-3, 2010, pp. 220-228.
http://dx.doi.org/10.1016/j.molstruc.2010.03.008
---------- VANCOUVER ----------
Di Lella, S., Petruk, A.A., De Armiño, D.J.A., Álvarez, R.M.S. Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain. J. Mol. Struct. 2010;978(1-3):220-228.
http://dx.doi.org/10.1016/j.molstruc.2010.03.008