Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase
Fig 3
Clustered heatmaps of relative docking scores for each drug class against TEM β-lactamase structures harboring mutations in active site residue alanine 237.
Black indicates that no favorable poses were found, suggesting that the ligand was unable to bind. Docking scores are normalized with respect to the wild-type docking score.