Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase
Fig 2
Clustered heatmaps of relative docking scores for each docked compound against TEM β-lactamase structures harboring mutations in active site residue alanine 237.
Black indicates that the docking algorithm could not find poses that bind in realistic conformations to the target due to overwhelmingly unfavorable interactions that lead to nonphysical energies, such as steric clashes introduced by the aromatic substitutions. Docking scores are normalized with respect to the wild type docking score of each compound.