Table 4.

Summary of interaction type, location, and frequency of test ligands following docking and MD simulation.

Interaction location/type/frequency*
Ligand	Glu85	Tyr113	Lys121	Asp68	Arg73	Ser69	Pro120	Trp90	Val86	Tyr57
FK506 docking
FK506 ligplot	Y								Y
FK506 MD		H								HH
D3G docking		H	H		HH
D3G ligplot		H	H	Y	H
D3G MD	H		HHH	HH	HHH
Pt3G docking	H	H	H
Pt3G ligplot	H	H	H					Y	Y	Y
Pt3G MD	H	HH	HHH	H	H			H
C3G docking		H	H		Hπ	H
C3G ligplot		H	H	Y	H	H
C3G MD	H	HH			HH	H	H			H
M3G docking	H	HH			H					π
M3G ligplot	H	H			Y				Y	Y
M3G MD	H	HHHH			HHH
P3G docking	H	H			H
P3G ligplot	H				H
P3G MD	HH	HHH			H				HH	H
Pa3G docking	H		HH	H
Pa3G ligplot	H		H	Y				Y
Pa3G MD	H	HH	HHH	HH	HH					H

*Each letter denotes one interaction.

π: pi-interaction.

Y: Hydrophobic interaction.

H: H-bond.