Table 3.

Comparison of the computed heme-tilt angle from AA MD simulations of CYP 2C9 and CYP 2C19 with previously reported values. The heme-tilt angle is the angle between the heme plane and the membrane normal (see Materials and Methods and Figure 2).

Source	Reference	Lipid/Force Field	Protein PDB ID	Heme-Tilt Angle (°)
	CYP 2C9
MD Simulation	Current Study	POPC/LIPID14	1R9O	40–43 ± 5
	[22]	POPC/GAFF lipid	1R9O (1)	44 ± 4
			1R9O (2)	41 ± 4
	[40]	DOPC/Berger	1OG2	55 ± 5
	[41]	DOPC/Berger	1OG2	61 ± 4
OPM Database	[43]	DOPC/OPM	1R9O	59.8
			1OG5	71.9
	CYP 2C19
MD Simulation	Current Study	POPC/LIPID14	4GQS	55–61 ± 5
OPM Database	[43]	DOPC/OPM	4GQS	74.0