TABLE 3.

Free energy components of the binding energies (kcal/mol).

PDB-ID	ΔEvdw	ΔEele	ΔGB	ΔNP	ΔH	IE	ΔG	ΔG (exp)a
2hvc	12.08 ± 0.19	0.66 ± 0.23	6.88 ± 0.76	0.75 ± 0.01	20.37 ± 0.81	−1.78 ± 0.05	18.59 ± 0.78	12.05
3b65	23.23 ± 0.60	3.75 ± 0.31	−5.16 ± 0.18	1.33 ± 0.02	23.15 ± 0.31	−4.58 ± 0.49	18.57 ± 0.60	12.65
3b67	19.77 ± 0.17	6.38 ± 0.34	−5.91 ± 0.43	1.15 ± 0.04	21.39 ± 0.34	−3.75 ± 0.25	17.64 ± 0.51	12.09
3b5r	17.83 ± 0.52	3.25 ± 0.14	−4.46 ± 0.21	0.92 ± 0.03	17.55 ± 0.34	−3.71 ± 0.25	13.84 ± 0.32	11.97
3b66	23.26 ± 0.27	4.37 ± 0.15	−6.30 ± 0.29	1.48 ± 0.03	22.81 ± 0.39	−5.27 ± 0.34	17.55 ± 0.46	11.75
3b68	19.27 ± 0.32	5.70 ± 0.27	−6.57 ± 0.35	0.99 ± 0.03	19.39 ± 0.40	−3.48 ± 0.33	15.91 ± 0.33	11.47
2axa	20.03 ± 0.28	5.62 ± 0.15	−5.96 ± 0.13	1.17 ± 0.03	20.87 ± 0.24	−4.37 ± 0.27	16.49 ± 0.09	11.22
2ax6	11.83 ± 0.32	3.14 ± 0.15	−2.48 ± 0.28	0.54 ± 0.04	13.03 ± 0.20	−1.44 ± 0.15	11.60 ± 0.24	10.33
3g0w	22.45 ± 0.15	3.59 ± 0.08	−1.22 ± 0.18	1.28 ± 0.02	26.10 ± 0.32	−3.24 ± 0.35	22.86 ± 0.37	13.00
1xnn	24.32 ± 0.28	4.01 ± 1.02	−4.19 ± 0.64	1.28 ± 0.02	25.42 ± 0.69	-3.64 ± 0.18	21.78 ± 0.77	12.70
5cj6	18.78 ± 0.11	1.68 ± 0.12	0.28 ± 0.18	1.10 ± 0.01	21.84 ± 0.21	−2.31 ± 0.10	19.52 ± 0.25	11.87
2nw4	19.55 ± 0.25	1.73 ± 0.14	−3.75 ± 0.14	0.98 ± 0.03	18.50 ± 0.31	−2.83 ± 0.18	15.68 ± 0.42	11.85
2ihq	19.19 ± 0.26	2.71 ± 0.14	−3.85 ± 0.12	0.97 ± 0.01	19.03 ± 0.12	−2.50 ± 0.16	16.52 ± 0.20	11.60
1i37	21.10 ± 0.19	5.93 ± 0.08	−2.43 ± 0.35	1.43 ± 0.02	26.02 ± 0.34	−3.80 ± 0.17	22.22 ± 0.50	13.07
2ao6	21.10 ± 0.27	6.59 ± 0.10	−1.16 ± 0.10	1.22 ± 0.01	27.75 ± 0.33	−2.94 ± 0.09	24.81 ± 0.41	12.68

^aThe experimental value is obtained by using the relation ΔG (exp) = −RT ln Ki/Kd at T = 298K and multiplied by a minus sign.