Artículo

Lella, S.D.; Martí, M.A.; Álvarez, R.M.S.; Estrin, D.A.; Díaz Ricci, J.C. "Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy" (2007) Journal of Physical Chemistry B. 111(25):7360-7366
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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. © 2007 American Chemical Society.

Registro:

Documento: Artículo
Título:Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy
Autor:Lella, S.D.; Martí, M.A.; Álvarez, R.M.S.; Estrin, D.A.; Díaz Ricci, J.C.
Filiación:Instituto Superior de Investigacions Biológicas (CONICET), Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Chacabuco 461, Tucuman, Argentina
Departamento de Quimica Inorganica, Analitica y Quimica-Fisica (INQUIMAE-CONICET), Facultad de Ciencias Exactas y Naturales, Pabellón 2, C1428EHA Ciudad de Buenos Aires, Argentina
Instituto de Química Física, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, San Lorenzo 456, Tucuman, Argentina
Palabras clave:Carbohydrates; Computer simulation; Distribution functions; Free energy; Immunology; Molecular dynamics; Carbohydrate recognition domain; Protein-carbohydrate; Protein-protein interactions; Proteins
Año:2007
Volumen:111
Número:25
Página de inicio:7360
Página de fin:7366
DOI: http://dx.doi.org/10.1021/jp068989k
Título revista:Journal of Physical Chemistry B
Título revista abreviado:J Phys Chem B
ISSN:15206106
CODEN:JPCBF
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15206106_v111_n25_p7360_Lella

Referencias:

  • Tame, J.R.H., Murshudov, G.N., Dodson, E.J., Neil, T.K., Wilkinson, A.J., (1994) Science, 264, pp. 1578-1581
  • Sleigh, S.H., Tame, J.R.H., Dodson, E.J., Wilkinson, A.J., (1997) Biochemistry, 36, pp. 9747-9758
  • Naismith, J.H., Field, R.A., (1996) J. Biol. Chem, 271, pp. 972-976
  • Loris, R., Maes, D., Poortmans, F., Wyns, L., Bouckaert, J., (1996) J. Biol. Chem, 271, pp. 30614-30618
  • Weisner, S., Kurian, E., Prendergast, F.G., Halle, B., (1999) J. Mol. Biol, 286, pp. 233-246
  • Henchman, R.H., McCammon, J.A., (2002) Protein Sci, 11, pp. 2080-2090
  • Mikol, V., Papageorgiou, C., Borer, X., (1995) J. Med. Chem, 38, pp. 3361-3367
  • Hamelberg, D., McCammon, J.A., (2004) J. Am. Chem. Soc, 126, pp. 7683-7689
  • Clarke, C., Woods, R.J., Gluska, J., Cooper, A., Nutley, M.A., Boons, G., (2001) J. Am. Chem. Soc, 123, pp. 12238-12247
  • Dunitz, J.D., (1994) Science, 204, pp. 670-670
  • Li, Z., Lazaridis, T., (2005) J. Phys. Chem. B, 109, pp. 662-670
  • Watson, K.A., Mitchell, E.P., Johnson, L.N., Son, J.C., Bichard, C.J.F., Orchard, M.G., Fleet, G.W.J., Papageorgioui, A., (1994) Biochemistry, 33, pp. 5745-5758
  • Lam, P.Y.S., Jadhav, P.K., Eyermann, C.J., Hodge, C.N., Ru, Y., Bacheler, L.T., Meek, J.L., Erickson-Viitanen, S., (1994) Science, 263, pp. 380-384
  • Conelly, P.R., Aldape, R.A., Wilson, K.P., (1994) Proc. Natl. Acad. Sci. U.S.A, 91, pp. 1964-1968
  • Cooper, D.N.W., Barondes, S.H., (1999) Glycobiohgy, 9, pp. 979-984
  • Leffler, H., (1997) Trends Glycosci. Glycotechnol, 9, pp. 9-19
  • Toscano, M.A., Ilarregui, J.M., Bianco, G.A., Rubinstein, N., Rabinovich, G.A., (2006) Medicina (B Aires), 66, pp. 357-362
  • Rubinstein, N., Ilarregui, J.M., Toscano, M.A., Rabinovich, G.A., (2004) Tissue Antigens, 64, pp. 1-12
  • Rabinovich, G.A., (2005) Br. J. Cancer, 92, pp. 1188-1192
  • Liu, F.T., Rabinovich, G.A., (2005) Nat. Rev. Cancer, 5, pp. 29-41
  • Zhou, Q., Cummings, R.D., (1993) Arch. Biochem. Biophys, 300, pp. 6-17
  • Andre, S., Kojima, S., Yamazaki, N., Fink, C., Kaltner, H., Kayser, K., Gabius, H.J., (1999) J Cancer Res. Clin. Oncol, 125, pp. 461-474
  • Walzel, H., Schulz, U., Neels, P., Brock, J., (1999) Immunol. Lett, 67, pp. 193-202
  • Gu, M., Wang, W., Song, W.K., Cooper, D.N., Kaufman, S.J., (1994) J. Cell Sci, 107, pp. 175-181
  • Kopitz, J., von Reitzenstein, C., Burchert, M., Cantz, M., Gabius, H.J., (1998) J. Biol. Chem, 273, pp. 11205-11211
  • López-Lucendo, M.F., Solís, D., André, S., Hirabayashi, J., Kasai, K., Hebert, K., Gabius, H., Romero, A., (2004) J. Mol. Biol, 343, pp. 957-970
  • Li, Z., Lazaridis, T., (2006) J. Phys. Chem. B, 110, pp. 1464-1475
  • Case, D. A.; Darden, T. A.; Cheatman, T. E., III; Simmerling, C. L.; Wang, J.; Duke, R. E.; Luo, R.; Merz, D. M.; Wang, B.; Pearlman, D. A.; Crowley, M.; Brozell, S.; Tsui, V.; Gohlke, H.; Mongan, J.; Hornak, V.; Cui, G.; Beroza, P.; Schafmeister, C.; Caldwell, J. W.; Ross, W. S.; Kollman, P. A. LEaP module of AMBER 8; University of California: San Francisco, 2004; Tanokura, M., (1983) Biochim. Biophys. Acta, 742, pp. 576-585
  • Ford, M.G., Weimar, T., Kölhi, T., Woods, R.J., (2003) Proteins: Stuct., Funct., Genet, 53, pp. 229-240
  • Impey, R.W., Madden, P.A., McDonald, I.R., (1983) J. Phys. Chem, 87, pp. 5071-5083
  • Makarov, V.A., Andrews, B.K., Smith, P.E., Pettitt, B.M., (2000) Biophys. J, 79, pp. 2966-2974
  • Luise, A., Falconi, M., Desideri, A., (2000) Proteins: Stuct., Funct., Genet, 39, pp. 56-67

Citas:

---------- APA ----------
Lella, S.D., Martí, M.A., Álvarez, R.M.S., Estrin, D.A. & Díaz Ricci, J.C. (2007) . Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy. Journal of Physical Chemistry B, 111(25), 7360-7366.
http://dx.doi.org/10.1021/jp068989k
---------- CHICAGO ----------
Lella, S.D., Martí, M.A., Álvarez, R.M.S., Estrin, D.A., Díaz Ricci, J.C. "Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy" . Journal of Physical Chemistry B 111, no. 25 (2007) : 7360-7366.
http://dx.doi.org/10.1021/jp068989k
---------- MLA ----------
Lella, S.D., Martí, M.A., Álvarez, R.M.S., Estrin, D.A., Díaz Ricci, J.C. "Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy" . Journal of Physical Chemistry B, vol. 111, no. 25, 2007, pp. 7360-7366.
http://dx.doi.org/10.1021/jp068989k
---------- VANCOUVER ----------
Lella, S.D., Martí, M.A., Álvarez, R.M.S., Estrin, D.A., Díaz Ricci, J.C. Characterization of the galectin-1 carbohydrate recognition domain in terms of solvent occupancy. J Phys Chem B. 2007;111(25):7360-7366.
http://dx.doi.org/10.1021/jp068989k