title: High-resolution structure of a new Tn antigen-binding lectin from Vatairea macrocarpa and a comparative analysis of Tn-binding legume lectins.
abstract: Plant lectins have been studied as histological markers and promising antineoplastic molecules for a long time, and structural characterization of different lectins bound to specific cancer epitopes has been carried out successfully. The crystal structures of Vatairea macrocarpa (VML) seed lectin in complex with GalNAc-α-O-Ser (Tn antigen) and GalNAc have been determined at the resolution of 1.4Å and 1.7Å, respectively. Molecular docking analysis of this new structure and other Tn-binding legume lectins to O-mucin fragments differently decorated with this antigen provides a comparative binding profile among these proteins, stressing that subtle alterations that may not influence monosaccharide binding can, nonetheless, directly impact the ability of these lectins to recognize naturally occurring antigens. In addition to the specific biological effects of VML, the structural and binding similarities between it and other lectins commonly used as histological markers (e.g., VVLB4 and SBA) strongly suggest VML as a candidate tool for cancer research.
authors.affiliation: Departamento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Av. Mister Hull s/n, Bloco 907, Box 6043, 60440-970 Fortaleza, Ceará, Brazil.
authors.forename: Bruno Lopes
authors.initials: BL
authors.lastname: Sousa
authors.affiliation: Departamento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Av. Mister Hull s/n, Bloco 907, Box 6043, 60440-970 Fortaleza, Ceará, Brazil.
authors.forename: José Caetano
authors.initials: JC
authors.lastname: Silva Filho
authors.affiliation: Institute of Molecular Biosciences, University of Graz, Humboldtstrasse 50/3, A-8010 Graz, Austria.
authors.forename: Prashant
authors.initials: P
authors.lastname: Kumar
authors.affiliation: Departamento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Av. Mister Hull s/n, Bloco 907, Box 6043, 60440-970 Fortaleza, Ceará, Brazil.
authors.forename: Ronniery Ilário
authors.initials: RI
authors.lastname: Pereira
authors.affiliation: Department of Biochemistry and Biotechnology, Rzeszów University of Technology, 35-959 Rzeszów, Poland.
authors.forename: Andrzej
authors.initials: A
authors.lastname: Łyskowski
authors.affiliation: Departamento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Av. Mister Hull s/n, Bloco 907, Box 6043, 60440-970 Fortaleza, Ceará, Brazil.
authors.forename: Bruno Anderson Matias
authors.initials: BA
authors.lastname: Rocha
authors.affiliation: Departamento de Biologia Molecular, Universidade Federal da Paraíba, Cidade Universitária, 58059-900 João Pessoa, Brazil.
authors.forename: Plínio
authors.initials: P
authors.lastname: Delatorre
authors.affiliation: Department of Structural and Computational Biology, Max F. Perutz Laboratories, University of Vienna, A-1030 Vienna, Austria.
authors.forename: Gustavo Arruda
authors.initials: GA
authors.lastname: Bezerra
authors.affiliation: Departamento de Engenharia de Pesca, Universidade Federal do Ceará, Av. Mister Hull s/n, Bloco 827, Fortaleza, Brazil.
authors.forename: Celso Shiniti
authors.initials: CS
authors.lastname: Nagano
authors.affiliation: Institute of Molecular Biosciences, University of Graz, Humboldtstrasse 50/3, A-8010 Graz, Austria.
authors.forename: Karl
authors.initials: K
authors.lastname: Gruber
authors.affiliation: Departamento de Bioquímica e Biologia Molecular, Universidade Federal do Ceará, Av. Mister Hull s/n, Bloco 907, Box 6043, 60440-970 Fortaleza, Ceará, Brazil. Electronic address: bscavada@ufc.br.
authors.forename: Benildo Sousa
authors.initials: BS
authors.lastname: Cavada
mesh_terms: D000116:Acetylgalactosamine / Q000737:chemistry; D015295:Antigens, Tumor-Associated, Carbohydrate / Q000737:chemistry* / Q000378:metabolism*; D001665:Binding Sites; D018360:Crystallography, X-Ray; D007887:Fabaceae / Q000737:chemistry*; D006860:Hydrogen Bonding; D057927:Hydrophobic and Hydrophilic Interactions; D062105:Molecular Docking Simulation; D055262:Mucin-2 / Q000737:chemistry; D037121:Plant Lectins / Q000737:chemistry* / Q000378:metabolism*; D040681:Structural Homology, Protein; D013816:Thermodynamics
chemical_list: D015295:Antigens, Tumor-Associated, Carbohydrate; D055262:Mucin-2; D037121:Plant Lectins; C040286:Tn antigen; D000116:Acetylgalactosamine
keywords: Comparative analysis; Crystal structure; Dalbergieae tribe; Legume lectin; Tn antigen