Journal
ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS
Volume 630, Issue -, Pages 27-37Publisher
ELSEVIER SCIENCE INC
DOI: 10.1016/j.abb.2017.07.013
Keywords
Pisum arvense; PAL; Vicieae; Crystal structure; Molecular docking; Molecular dynamics
Categories
Funding
- Conselho Nacional de Desenvolvimento Cientifico e Tecnologico
- Coordenacao de Aperfeicoamento de Pessoal de Nivel Superior
- Fundacao Cearense de Apoio ao Desenvolvimento Cientifico e Tecnologico
Ask authors/readers for more resources
The Pisum arvense lectin (PAL), a legume protein belonging to the Vicieae tribe, is capable of specific recognition of mannose, glucose and its derivatives without altering its structure. In this work, the three dimensional structure of PAL was determined by X-ray crystallography and studied in detail by a combination of molecular docking and molecular dynamics (MD). Crystals belonging to monoclinic space group P2(1) were grown by the vapor diffusion method at 293 K. The structure was solved at 2.16 angstrom and was similar to that of other Vicieae lectins. The structure presented R-factor and R-free of 17.04% and 22.08%, respectively, with all acceptable geometric parameters. Molecular docking was performed to analyze interactions of the lectin with monosaccharides, disaccharides and high-mannose N-glycans. PAL demonstrated different affinities on carbohydrates, depending on bond orientation and glycosidic linkage present in ligands. Furthermore, the lectin interacted with representative N-glycans in a manner consistent with the biological effects described for Vicieae lectins. Carbohydrate-recognition domain (CRD) in-depth analysis was performed by MD, describing the behavior of CRD residues in complex with ligand, stability, flexibility of the protein over time, CRD volume and topology. This is a first report of its kind for a lectin of the Vicieae tribe. (C) 2017 Elsevier Inc. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available