TABLE 2.

Free energy decomposition for the abemaciclib/CDK6 complex on the individual residue basis.

Residue	$∆E_{vdW}$	$∆E_{ele}$	$∆E_{GB}$	$∆E_{surf}$	$∆E_{subtotal}$	$S∆E_{subtotal}$	$B∆E_{subtotal}$
I19	−3.67	−0.78	1.77	−0.60	−3.27	−3.59	0.31
V27	−1.70	−0.32	0.22	−0.15	−1.95	−1.78	−0.17
K29	−0.84	−1.71	2.10	−0.08	−0.53	−0.19	−0.34
A41	−1.35	−0.07	0.14	−0.13	−1.40	−1.36	−0.05
K43	−0.81	−7.62	5.36	−0.07	−3.14	−2.77	−0.37
V77	−0.54	0.02	−0.44	−0.03	−0.99	−0.70	−0.28
F98	−1.15	0.03	0.12	−0.08	−1.08	−0.87	−0.21
E99	−0.31	−0.23	2.29	−0.02	1.72	0.08	1.64
H100	−1.49	−1.65	2.08	−0.11	−1.17	0.05	−1.23
V101	−1.07	−0.69	0.90	−0.05	−0.91	−0.76	−0.15
D104	−0.67	−1.46	3.90	−0.13	1.64	1.50	0.14
N150	−0.74	0.45	−0.31	−0.05	−0.65	−0.52	−0.13
L152	−1.66	−0.07	−0.38	−0.25	−2.36	−2.24	−0.12
A162	−0.85	−0.44	0.28	−0.08	−1.09	−0.82	−0.27
D163	−2.02	−0.09	6.25	−0.20	3.94	3.89	0.05
R168	−0.34	0.17	−1.15	−0.01	−1.32	−1.31	−0.01

The total energy ( $∆E_{subtotal}$ ) decomposition was calculated in terms of the contributions of the van der Waals energy ( $∆E_{vdW}$ ), electrostatic interaction energy ( $∆E_{ele}$ ), polar solvation free energy ( $∆E_{GB}$ ), nonpolar solvation free energy ( $∆E_{surf}$ ), backbone energy ( $B∆E_{subtotal}$ ), and side chain energy ( $S∆E_{subtotal}$ ). The energy values are expressed in kcal/mol.