Table 2. Summary of the placement and parameterization of the AGBNP2 enclosed hydration spheres for the dopamine D3 receptor binding site.

Locationa	HSA site Idb	AGBNP2 site Idb	AGBNP2 anchoring type c	$p_s^d$	${(E-E_{\text{bulk}})}^e$	$(E-E_{\text{bulk}})\times p_s$ f
OBS	0	0,1	Asp 110 backbone carbonyl	1.00	2.36	2.36
OBS	3,4,8,21	3,4,5	Asp 110 side chain carboxylate	0.86	3.28	2.83
OBS	25,26	9	Center of mass	0.66	1.92	1.27
OBS	14,19,41	12	Center of mass	0.57	5.32	3.05
OBS	1	13	Center of mass	0.87	2.80	2.44
OBS/SBS boundary	11	10	Center of mass	0.83	2.32	1.92
OBS/SBS boundary	9	18	Ser 182 hydroxyl hydrogen	0.87	0.21	0.19
SBS	12	11	Center of mass	0.63	0.92	0.58
SBS	34,42	14	Center of mass	0.58	1.31	0.77
SBS	5	15	Center of mass	0.95	0.34	0.33
SBS	15	16	Center of mass	0.68	0.50	0.34
SBS	37	17	Center of mass	0.34	0.08	0.03

^aOBS: Orthosteric binding site; SBS: Secondary binding site.

^bSte Id as shown in Fig 3

^cSee reference.

^dAverage water occupancy of the site measured by HSA

^eAverage energy of the site relative to bulk measured by HSA, E_bulk = −12.24 kcal/mol.

^fOverall energy score of the HSA sites indicated in column 2 and of the enclosed hydration score of the AGBNP2 hydration spheres indicated in column 3 in kcal/mol.