Table 3.

Superimposition of ligands after docking the overall crystal structure of CYP3A4.

PDB ID	RMSD after Superimposition on the Crystal Structure (Å)
	IFD			Glide XP
	Max.	Min.	Mean	Max.	Min.	Mean
Ketoconazole
1TQN	3.41	1.98	2.60	3.52	2.65	3.08
1W0E	3.12	1.76	2.38	2.79	2.79	2.79
1W0F	3.64	2.30	3.02	3.49	3.10	3.25
1W0G	4.06	1.82	2.87	2.83	2.83	2.83
2V0M	3.34	1.18	2.11	2.17	2.12	2.14
3NXU	3.78	2.26	3.11	3.59	3.24	3.42
Metyrapone
1TQN	-	-	-	-	-	-
1W0E	1.89	1.89	1.89	-	-	-
1W0F	-	-	-	2.30	2.30	2.30
1W0G	2.23	2.23	2.23	2.55	2.55	2.55
2V0M	1.39	1.39	1.39	2.51	2.51	2.51
3NXU	2.18	2.18	2.18	-	-	-
Ritonavir
1TQN	4.92	4.33	4.67	4.27	4.27	4.27
1W0E	4.61	3.49	4.05	4.69	3.91	4.15
1W0F	-	-	-	4.21	4.00	4.10
1W0G	4.99	3.88	4.43	4.59	3.74	4.09
2V0M	5.62	3.31	4.32	5.01	2.98	3.89
3NXU	6.21	2.39	4.36	5.36	2.31	3.79