TABLE 2

Thermodynamic parameters that describe binding interactions of LdtMab2 with β-lactamsa

β-LactamEvdW (kcal · mol−1)Eelec (kcal · mol−1)GGB (kcal · mol−1)Gnonpolar (kcal · mol−1)ΔGbind (kcal · mol−1)
Cefdinir−39.81−71.8189.17−4.69−27.14
Cephalexin−27.80−72.3583.24−5.20−22.11
Doripenem−43.64−58.9569.36−5.15−38.38
Tebipenem−44.26−52.4469.26−4.96−32.40
  • a Free energy of the binding (ΔGbind) of β-lactams to LdtMab2 calculated from van der Waals interactions (EvdW), electrostatic interactions (Eelec), and polar (GGB) and nonpolar (Gnonpolar) contributions.