Table 4.

MM/PBSA analysis of the relative binding affinities [kcal mol⁻¹] of compound 15 in the X-ray-like binding mode B and the alternative pose A.^[a]

Mode	ΔGele	ΔGSAS	ΔGvdW	ΔΔGint	ΔΔGbind
Alternative	11.0 (ε = 2)	−1.7	−39.9	3.5	−2.7
(A)	2.6 (ε = 4)
X-ray-like	10.9 (ε = 2)	−1.8	−33.5	0.0	0.0
(B)	2.6 (ε = 4)

^[a]Poses shown in Figure 5.