Table 2.

GST crystallographic complexes used in testing the minimal rotation hypothesis

						Best ligand RMSD (Å)
No.	Binding	PDB code	Ligand name	No. non-H atoms	Resolution (Å)	Flexible docking	Rigid docking
1	B	10gs	Benzylcysteine phenylglycine	33	2.2	0.36	0.36
2	B	12gs	S-Nonyl-cysteine	29	2.1	0.36	0.62
3	X	13gs	Sulfasalazine	28	1.9	1.78	1.78
4	B	18gs	1-(S-Glutathionyl)-2,4-dinitrobenzene	32	1.9	0.61	0.61
5	B	1aqv	P-Bromobenzylglutathione	28	1.9	0.37	0.37
6	P	1aqw	Glutathione	20	1.8	0.46	0.54
7	B	1aqx	S-(2,3,6-Trinitrophenyl)cysteine	35	2.0	0.78	0.93
8	B	1pgt	S-Hexylglutathione	26	1.8	0.53	0.73
9	X	20gs	Cibacron blue	22	2.5	0.52	—
10	X	2gss	Ethacrynic acid	19	1.9	2.48	—
11	B	2pgt	(9R,10R)-9-(S-Glutathionyl)-10-hydroxy9,10dihydrophenanthrene	35	1.9	0.26	1.10
12	B	3gss	Ethacrynic acid-glutathione conjugate	39	1.9	0.52	0.52
13	B	3pgt	Glutathione conjugate of (+)-Anti-BPDE	43	2.1	0.59	—

The second column denotes whether the ligand binds in the glutathione/peptidyl (“P”) binding site, the hydrophobic/xenobiotic (“X”) binding site, or extends into both (“B”) sites.