TABLE 7

SBA contact residues ranked by mutation-induced interaction energy changes (ΔE_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
TYR	TYR	TYR	7.43	358	31.9	47.8
ASN	ASN	ARG	6.58	337	27.8	43.7
ALA	SER	GLU	183^{(C + 3)}^***	183	24.0	40.7
THR	THR	THR	7.39	354	23.5	68.7
VAL	VAL	VAL	5.39	188	20.4	33.3
PHE	PHE	PHE	6.52	331	19.0	29.4
TRP	TRP	TRP	6.48	327	17.3	36.1
GLY	GLY	GLY	7.42	357	17.3	59.8
PHE	PHE	PHE	6.51	330	14.6	80.9
VAL	VAL	MET	3.29	109	14.2	79.8
HIS	HIS	HIS	6.55	334	12.2	116.2
SER	SER	SER	5.42	191	10.8	73.2
SER	SER	SER	5.43	192	9.3	44.3
ILE	ILE	LEU	182^{(C + 2)}^***	182	8.1	39.8
CYS	CYS	CYS	180^{(C + 0)}^***	180	7.6	54.0
VAL	VAL	PHE	2.61	88	6.6	16.3
PHE	THR	VAL	7.38	353	6.3	21.1
VAL	VAL	VAL	3.33	113	6.2	57.7
GLU	GLU	GLU	2.65	92	6.1	35.4

↵* ΔE_total absolute values for a given residue, summed over all selected SBA docked poses.
↵** Sum of 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)}.