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Guardia, C.M.A.; Gauto, D.F.; Di Lella, S.; Rabinovich, G.A.; Martí, M.A.; Estrin, D.A. "An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network" (2011) Journal of Chemical Information and Modeling. 51(8):1918-1930
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Abstract:

Galectins, a family of evolutionarily conserved animal lectins, have been shown to modulate signaling processes leading to inflammation, apoptosis, immunoregulation, and angiogenesis through their ability to interact with poly-N-acetyllactosamine-enriched glycoconjugates. To date 16 human galectin carbohydrate recognition domains have been established by sequence analysis and found to be expressed in several tissues. Given the divergent functions of these lectins, it is of vital importance to understand common and differential features in order to search for specific inhibitors of individual members of the human galectin family. In this work we performed an integrated computational analysis of all individual members of the human galectin family. In the first place, we have built homology-based models for galectin-4 and -12 N-terminus, placental protein 13 (PP13) and PP13-like protein for which no experimental structural information is available. We have then performed classical molecular dynamics simulations of the whole 15 members family in free and ligand-bound states to analyze protein and protein-ligand interaction dynamics. Our results show that all galectins adopt the same fold, and the carbohydrate recognition domains are very similar with structural differences located in specific loops. These differences are reflected in the dynamics characteristics, where mobility differences translate into entropy values which significantly influence their ligand affinity. Thus, ligand selectivity appears to be modulated by subtle differences in the monosaccharide binding sites. Taken together, our results may contribute to the understanding, at a molecular level, of the structural and dynamical determinants that distinguish individual human galectins. © 2011 American Chemical Society.

Registro:

Documento: Artículo
Título:An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network
Autor:Guardia, C.M.A.; Gauto, D.F.; Di Lella, S.; Rabinovich, G.A.; Martí, M.A.; Estrin, D.A.
Filiación:Departamento de Química Inorgánica, Analítica y Química Física, INQUIMAE-CONICET, Argentina
Departamento de Química Biológica, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, C1428EHA Ciudad de Buenos Aires, Argentina
Laboratorio de Inmunopatología, Instituto de Biología y Medicina Experimental (IBYME), CONICET, C1428ADN Ciudad de Buenos Aires, Argentina
Palabras clave:Angiogenesis; Carbohydrate-recognition domains; Classical molecular dynamics; Computational analysis; Dynamics characteristic; Entropy value; Galectins; Glycoconjugates; Immunoregulation; Ligand affinity; Ligand binding; Molecular levels; Protein-ligand interactions; Sequence analysis; Signaling process; Specific inhibitors; Structural differences; Structural information; Binding energy; Binding sites; Carbohydrates; Cell death; Computational methods; Dynamics; Glucose; Molecular dynamics; Proteins; Structural analysis; Tissue; Ligands; epitope; galectin; galectin 12, human; galectin 4; LGALS13 protein, human; ligand; placenta protein; poly N acetyllactosamine; poly-N-acetyllactosamine; polysaccharide; amino acid sequence; article; binding site; chemical structure; chemistry; entropy; human; immunology; metabolism; methodology; molecular dynamics; molecular genetics; nuclear magnetic resonance spectroscopy; phylogeny; physiology; protein binding; protein database; protein tertiary structure; sequence homology; signal transduction; systems biology; X ray crystallography; Amino Acid Sequence; Binding Sites; Crystallography, X-Ray; Databases, Protein; Entropy; Epitopes; Galectin 4; Galectins; Humans; Ligands; Magnetic Resonance Spectroscopy; Models, Molecular; Molecular Dynamics Simulation; Molecular Sequence Data; Phylogeny; Polysaccharides; Pregnancy Proteins; Protein Binding; Protein Structure, Tertiary; Sequence Homology, Amino Acid; Signal Transduction; Systems Biology
Año:2011
Volumen:51
Número:8
Página de inicio:1918
Página de fin:1930
DOI: http://dx.doi.org/10.1021/ci200180h
Título revista:Journal of Chemical Information and Modeling
Título revista abreviado:J. Chem. Inf. Model.
ISSN:15499596
CAS:Epitopes; Galectin 4; Galectins; LGALS13 protein, human; Ligands; Polysaccharides; Pregnancy Proteins; galectin 12, human; poly-N-acetyllactosamine, 82441-98-3
Registro:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_15499596_v51_n8_p1918_Guardia

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Citas:

---------- APA ----------
Guardia, C.M.A., Gauto, D.F., Di Lella, S., Rabinovich, G.A., Martí, M.A. & Estrin, D.A. (2011) . An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network. Journal of Chemical Information and Modeling, 51(8), 1918-1930.
http://dx.doi.org/10.1021/ci200180h
---------- CHICAGO ----------
Guardia, C.M.A., Gauto, D.F., Di Lella, S., Rabinovich, G.A., Martí, M.A., Estrin, D.A. "An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network" . Journal of Chemical Information and Modeling 51, no. 8 (2011) : 1918-1930.
http://dx.doi.org/10.1021/ci200180h
---------- MLA ----------
Guardia, C.M.A., Gauto, D.F., Di Lella, S., Rabinovich, G.A., Martí, M.A., Estrin, D.A. "An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network" . Journal of Chemical Information and Modeling, vol. 51, no. 8, 2011, pp. 1918-1930.
http://dx.doi.org/10.1021/ci200180h
---------- VANCOUVER ----------
Guardia, C.M.A., Gauto, D.F., Di Lella, S., Rabinovich, G.A., Martí, M.A., Estrin, D.A. An integrated computational analysis of the structure, dynamics, and ligand binding interactions of the human galectin network. J. Chem. Inf. Model. 2011;51(8):1918-1930.
http://dx.doi.org/10.1021/ci200180h