Recognition of selected monosaccharides by Pseudomonas aeruginosa Lectin II analyzed by molecular dynamics and free energy calculations.
In this study, interactions of selected monosaccharides with the Pseudomonas aeruginosa Lectin II (PA-IIL) are analyzed in detail. An interesting feature of the PA-IIL binding is that the monosaccharide is interacting via two calcium ions and the binding is unusually strong for protein-saccharide interaction. We have used Molecular Mechanics Poisson-Boltzmann Surface Area (MM/PBSA) and normal mode analysis to calculate the free energy of binding. The impact of intramolecular hydrogen bond network for the lectin/monosaccharide interaction is also analyzed.
Mishra
Navnit Kumar
NK
National Centre for Biomolecular Research, Faculty of Science, Masaryk University, Kotlárská 2, 611 37 Brno, Czech Republic.
Kríz
Zdenek
Z
Wimmerová
Michaela
M
Koca
Jaroslav
J
D018829:Adhesins, Bacterial / Q000737:chemistry / Q000378:metabolism*; D001665:Binding Sites; D002118:Calcium / Q000378:metabolism; D002236:Carbohydrate Conformation; D019277:Entropy; D006860:Hydrogen Bonding; D037102:Lectins / Q000737:chemistry / Q000378:metabolism*; D056004:Molecular Dynamics Simulation; D009005:Monosaccharides / Q000737:chemistry / Q000378:metabolism*; D011485:Protein Binding; D011487:Protein Conformation; D011550:Pseudomonas aeruginosa; D055672:Static Electricity
D018829:Adhesins, Bacterial; D037102:Lectins; D009005:Monosaccharides; C038692:adhesin, Pseudomonas; D002118:Calcium