Covalent docking and molecular dynamics simulations reveal the specificity-shifting mutations Ala237Arg and Ala237Lys in TEM beta-lactamase
Fig 7
Interaction analysis between the ligand and the active site residues of complexes with TEM-1 (left) and TEM-Ala237Arg (right).
Data are averaged from ten replicates of MD simulations. Ampicillin possesses a smaller number of pi interactions than cefixime because cefixime is more aromatic. In addition, pi interactions must fall into a very small range of angles to be considered present, and thus are more likely to be absent when the ligand binding mode is unstable. The shading denotes the standard deviation of the number of interactions for each system.