Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase
Fig 5
Visual inspection of the intermolecular interactions with key active site residue 237 for ampicillin covalently bound to (a) TEM-1 and (b) TEM-Ala237Arg, and of cefixime covalently bound to (c) TEM-1 and (d) TEM-Ala237Arg.
Yellow dotted lines indicate hydrogen interactions, orange dotted lines indicate poor contacts/clashes, purple dotted lines indicate salt bridges, and green dotted lines indicate cation-pi interactions.