Figure 9.

Crystal structure of PenA1 (gray) with avibactam (yellow) (PDB 7DOO) (a) was compared to a docked acyl−enzyme molecular model of avibactam (pink) in the R220A variant (cyan) (b), and an overlay of panels (a) and (b) is found in panel (c). Only one docking pose is presented for avibactam in the PenA1 and R220A variant active sites in the acyl-complex as avibactam is a more potent inhibitor of the PenA1 and R220A variants compared to vaborbactam. Hydrogen bonds are denoted by dashed lines (green, residue-based hydrogen bonds; blue, water-based hydrogen bonds); red spheres are water molecules.