Table 1.

Ligand interaction scores of ATP, DETNO, and JS-K bound to ABCB1 and ABCG2. Contributions from shape_: H-bond, protein desolvation, and ligand desolvation are added to yield the total binding score.

receptor	ligand	Total	Shape	H-Bond	Protein Desolvation	Ligand Desolvation
ABCB1	ATP	−15.2	−13.4	−20.4	6.9	11.7
	DETNO	−7.1	−5.2	−7.5	2.2	3.5
	JS−K	−5.1	−10.8	−3.5	6.0	3.2
ABCB1 (Cys431−NO)	ATP	−7.2	−2.1	−10.1	7.5	12.0
ABCG2	ATP	−13.2	−15.1	−19.5	7.7	13.5
	DETNO	−8.0	−5.1	−7.9	1.2	3.7
	JS−K	−5.8	−10.5	−3.4	5.2	2.8