title: Computational prediction of monosaccharide binding free energies to lectins with linear interaction energy models.
abstract: The linear interaction energy (LIE) method to compute binding free energies is applied to lectin-monosaccharide complexes. Here, we calculate the binding free energies of monosaccharides to the Ralstonia solanacearum lectin (RSL) and the Pseudomonas aeruginosa lectin-II (PA-IIL). The standard LIE model performs very well for RSL, whereas the PA-IIL system, where ligand binding involves two calcium ions, presents a major challenge. To overcome this, we explore a new variant of the LIE model, where ligand-metal ion interactions are scaled separately. This model also predicts the saccharide binding preference of PA-IIL on mutation of the receptor, which may be useful for protein engineering of lectins.
authors: Central European Institute of Technology, Masaryk University, Kamenice 5, 625 00 Brno, Czech Republic.
authors: Sushil Kumar
authors: SK
authors: Mishra
authors: Johan
authors: J
authors: Sund
authors: Johan
authors: J
authors: Åqvist
authors: Jaroslav
authors: J
authors: Koča
mesh_terms: D037102:Lectins / Q000737:chemistry*; D008024:Ligands; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D009005:Monosaccharides / Q000737:chemistry*; D011550:Pseudomonas aeruginosa / Q000737:chemistry*; D043368:Ralstonia solanacearum / Q000737:chemistry*; D013816:Thermodynamics
chemical_list: D037102:Lectins; D008024:Ligands; D009005:Monosaccharides