Table 3.

Root mean fluctuations (RMSF) of Arg231 and Phe226 in the catalytic cleft of IDO1 during MD simulations.

Complex	RMSF (Å)
	R231	F226
(4)/2D0T*xray	0.61	0.58
(4)/2D0T*self	0.61	0.62
(6)/4PK5xray	0.62	0.58
(6)/4PK5self	1.04	0.71
(7)/4PK6xray	0.75	0.60
(7)/4PK5cross	0.68	0.60
(7)/4PK6self	0.68	1.16

*2D0T including CHES (5) molecules.