Table 1.

Binding free energies of quizartinib and PLX3397 in FLT3-WT and FLT3-F691L (kcal/mol).

	WT/quizartinib	F691L/quizartinib	WT/PLX3397	F691L/PLX3397
∆E vdW	−70.64 ± 3.38	−71.09 ± 3.29	−50.28 ± 3.50	−51.56 ± 3.22
∆E elec	−35.72 ± 2.31	−30.26 ± 1.62	−97.26 ± 1.40	−96.49 ± 1.21
∆G GB	54.15 ± 3.78	54.43 ± 2.21	111.65 ± 2.40	112.05 ± 3.57
∆G SA	33.76 ± 1.40	38.45 ± 1.26	26.67 ± 1.18	26.85 ± 0.73
∆G binding	−18.45 ± 2.45	−8.35 ± 2.89	−9.22 ± 1.63	−9.16 ± 1.72
ΔW PMF	−23.43 ± 0.47	−12.99 ± 0.55	−15.80 ± 0.47	−15.36 ± 0.39

∆E _vdW , van der Waals energy; ∆E _elec , electrostatic energy; ∆G _GB , electrostatic contribution to solvation; ∆G _SA , non-polar contribution to solvation; ∆G _binding, binding free energy; ΔW _PMF, binding affinity based on 20–25 Å along the RC.