Binding free energies of three inhibitors to BD1 and BD2 calculated by using MM-GBSA method^a.

Terms	8NS-BD1		8NS-BD2		82Y-BD1		82Y-BD2		837-BD1		837-BD2
	Mean	SEMb	Mean	SEMb	Mean	SEMb	Mean	SEMb	Mean	SEMb	Mean	SEMb
ΔEele	−30.02	0.37	−20.37	0.25	−24.67	0.44	−26.61	0.54	−15.89	0.22	−18.64	0.25
ΔEvdW	−40.74	0.19	−42.89	0.17	−36.32	0.17	−34.82	0.17	−36.44	0.18	−35.95	0.18
ΔGgb	42.11	0.30	33.78	0.21	35.21	0.38	37.20	0.47	26.92	0.21	29.99	0.23
ΔGnonpol	−3.75	0.01	−4.00	0.01	−3.30	0.01	−3.36	0.02	−3.29	0.01	−3.43	0.01
ΔGele+gbc	12.09	0.33	13.41	0.23	10.54	0.41	10.59	0.50	11.03	0.21	11.35	0.24
ΔGvdW+nonpold	−44.49	0.10	−46.89	0.09	−39.62	0.09	−38.18	0.09	−39.73	0.10	−39.38	0.10
ΔH	−32.40	0.20	−33.48	0.17	−29.08	0.18	−27.59	0.20	−28.70	0.17	−28.03	0.17
−TΔS	20.04	0.31	20.52	0.30	17.70	0.29	18.14	0.30	16.69	0.31	17.47	0.33
ΔGbind	−12.36	—	−12.96	—	−11.38	—	−9.45	—	−12.01	—	−10.56	—
ΔGexpe	—f	—	—f	—	−9.18	—	−9.06	—	−8.97	—	−8.48	—

^aAll components of free energies are in kcal mol⁻¹.

^bStandard errors of means.

^cΔG_ele+gb = ΔE_ele + ΔG_gb.

^dΔG_vdW+nonpol = ΔE_vdW + ΔG_nonpol.

^eThe experimental values were generated from the experimental IC50 values in ref. 20 using the equation ΔG_exp = −RTlnIC50.

^fThe experimental binding data is not available.