Table 1. Binding free energies of Cpd-5 in WT and mutant systems (kcal/mol).

Name	ΔEvdW	ΔEelec	ΔGGB	ΔGSA	ΔGcalc	IC50 (nM)
Mps1WT	−73.57 ± 4.62	−26.98 ± 7.14	49.74 ± 5.95	−8.92 ± 0.48	−59.73 ± 4.72	33.2
Mps1I531M	−62.15 ± 3.78	−27.71 ± 7.11	47.89 ± 5.56	−7.91 ± 0.41	−51.89 ± 4.14	119.0
Mps1I598F	−63.28 ± 5.09	−28.04 ± 7.15	47.37 ± 5.66	−7.72 ± 0.55	−52.00 ± 4.61	72
Mps1C604Y	−61.16 ± 3.89	−30.23 ± 5.44	49.61 ± 4.63	−7.98 ± 0.36	−49.77 ± 3.67	374.8
Mps1S611R	−66.43 ± 4.28	−27.79 ± 6.75	47.75 ± 4.51	−8.18 ± 0.42	−54.66 ± 3.74	129.9

Notes.

ΔE_vdW

Van der Waals energy

ΔE_ele

electrostatic energy

ΔG_GB

electrostatic contribution to solvation

ΔG_SA

non-polar contribution to solvation

ΔG_calc

binding free energy

IC₅₀

half maximal inhibitory concentration