. 2014 Jun 10;15(6):10271–10295. doi: 10.3390/ijms150610271

Table 5.

The estimated binding free energies and distances between 3-NBA and AAI ligands and heme cofactor of CYPs for the best ranked complexes shown in Figure 6 and Figure 7. Data for AAI are taken from our previous work [90].

	CYP1A1		CYP1A2		CYP1B1
	Estimated Free Energy of binding [kcal/mol]	3-NBA/AAI—heme distance [Å] ^a	Estimated Free Energy of binding [kcal/mol]	3-NBA/AAI—heme distance [Å]^a	Estimated Free Energy of binding [kcal/mol]	3-NBA/AAI—heme distance [Å] ^a
3-NBA	−8.04	4.2	−8.02	4.5	−7.73	4.7
AAI	−5.66	3.9	−5.81	3.2	−5.59	3.0

^a, Distance between the heme cofactor and AAI or 3-NBA, see Figure 6 and Figure 7.