TABLE 1

Generation of initial conformation from docking experiments for CYP1A2 substrates for MD simulations

Substrates	Metabolic Reaction		Distance to Fe First Ranked Pose (Å)		Selected Initial Pose for MD	Distance to Fe Selected Pose
Substrates	Major	Minor	Major	Minor	Selected Initial Pose for MD	Major	Minor
			Å			Å
Ellipticine	Aromatic OH C2	Aromatic OH C3	5.3	5.6	First pose	5.3	5.6
Mexiletine	N-Oxidation N3	Aromatic OH C10	7.9	8.8	Constrained docking	5.0	11.8
Phenacetin	Aliphatic OH C2		3.7		First pose	3.7
Propranolol	N-Deisopropylation C2	Aromatic OH C12, C14	11.3	4.5, 6.2	Sixteenth pose	6.1	11.9, 11.2
Riluzole	N-Oxidation N1		8.9		Constrained docking	4.4
Tacrine	Aliphatic OH C1	Aromatic OH C2, C3, C4	9.4	10.3, 9.8, 8.8	Second pose	5.6	4.3, 4.5, 4.8
Lidocaine	N-Deethylation C1, C5	Aromatic OH C14	5.3, 6.0	11.4	First pose	5.3, 6.0	11.4
Propafenone	N-Depropylation C1		13.0		Twelfth pose	5.0