TABLE 1.

GlideScores (kcal/mol) and RMSDs (Å) for TCAs docked in the extracellular vestibule of the LeuT

The setups are explained under “Experimental Procedures.” RMSD, r.m.s. deviation.

Setup	I		II		III		IV
	Score	RMSD	Score	RMSD	Score	RMSD	Score	RMSD
	kcal/mol	Å	kcal/mol	Å	kcal/mol	Å	kcal/mol	Å
Imipramine	−8.4	1.95	−7.6	0.70	−7.8	1.65	−6.4	0.89
Desipramine	−8.4	1.52	−7.9	1.48	−7.4	0.49	−6.7	1.17
Clomipramine	−8.6	1.66	−7.9	1.65	−7.8	0.54	−6.8	1.63
3-Cyanoimipramine	−8.2	1.73	−7.2	1.46	−8.1	1.47	−6.3	1.51