Table 2.

Calculated binding site for T, GA, and EGCG based on best Vina docking scores.

Ligand	Vina docking score (preferred binding sites)	Binding site residues
Testosterone	TM: −11.2	F-666, G-667, F-670, A-751, F-752, M-755, L-756, I-759, A-794, W-795, F-798, E-814, V-817, I-818
Gallate	VF (closed conformation): −6.9	V-64, G-147, Y-148, S-149, E-170, S-171, T-172, D-218, Y-220, L-278, R-279, Q-280, D-303, N-304, L-411
EGCG	TM MD snapshot: −10.8	R-662, Q-663, T-664, Q-715, I-718, C-719, W-722, L-723, F-725, A-726, P-728, E-746, G-747, S-748, A-751, F-752, M-755, E-814
EGCG	VF (open conformation): −7.6	C-61, G-147, T-148, S-149, E-150, G-168, Y-169, E-170, S-171, T-172, Y-220, R-279, T-302, D-303, S-306, A-308