TABLE 8

SBA contact residues ranked by total interaction energies (E_total) with corresponding dopamine receptor subtype residue identities

Bold type indicates a significant difference in side chain polarity. Italic type indicates minor residue variation between D2 and D4 subtypes.

D2	D3	D4	Index	D4 Residue	ΔE_total^*	E_total^**
					kcal/mol
ASP	ASP	ASP	3.32	112	40.0	1367.5
HIS	HIS	HIS	6.55	334	12.2	116.2
PHE	PHE	PHE	6.51	330	14.6	80.9
VAL	VAL	MET	3.29	109	14.2	79.8
SER	SER	SER	5.42	191	10.8	73.2
THR	THR	THR	7.39	354	23.5	68.7
GLY	GLY	GLY	7.42	357	17.3	59.8
VAL	VAL	VAL	3.33	113	6.2	57.7
CYS	CYS	CYS	180^{(C + 0)}^***	180	7.6	54.0
TYR	TYR	TYR	7.43	358	31.9	47.8
SER	SER	SER	5.43	192	9.3	44.3
ASN	ASN	ARG	6.58	337	27.8	43.7
TYR	TYR	VAL	7.35	350	4.8	41.9
ALA	SER	GLU	183^{(C + 3)}^***	183	24.0	40.7
ILE	ILE	LEU	182^{(C + 2)}^***	182	8.1	39.8
SER	SER	SER	7.36	351	5.6	37.2
TRP	TRP	TRP	6.48	327	17.3	36.1
ILE	SER	CYS	181^{(C + 1)}^***	181	6.0	35.5
GLU	GLU	GLU	2.65	92	6.1	35.4
VAL	VAL	VAL	5.39	188	20.4	33.3

↵* ΔE_total absolute values for a given residue, summed over all selected SBA docked poses.
↵** E_total absolute values for a given residue, summed over all selected SBA poses.
↵*** Residues in EL2 are designated by position with respect to the disulfide bridge cysteine 180^{(C + 0)}.