Table I.

Binding mode of the top three Traditional Chinese Medicinal compounds.

Lead	Chem ID	ΔG (kcal/mol)	Binding pocket	Physical interaction
Matrine	91466	−6.19	GLU865, LYS757, ASP761, VAL765, PHE856, GLU762, ALA859, GLY857, LEU858, LYS860, ARG863	Single H-bond
Triptolide	107985	−5.69	PHE856, LYS860, ARG836, ASP761, LYS757, GLU758, GLY857, ALA859, LEU858	Two H-bonds
Hydroxyjolkinolide B	6712607	−3.19	LYS754, LYS757, ARG836, LYS860, ALA859, LEU858, VAL765, PHE856, GLY857, GLU762, ASP761, GLU758	Three H-bonds Three pi-pi