Table 2. Count and Standard Deviations of 3-Phenylcoumarin Interactions with Water Molecules in the CYP1 Binding Sites.

	waters within 3.4 Å of the ligand			ligand–water H-bonds
compound	CYP1A1	CYP1A2	CYP1B1	CYP1A1	CYP1A2	CYP1B1
13	4.5 ± 1.9	0.9 ± 0.3	4.4 ± 1.8	0.9 ± 0.6	0.7 ± 0.4	1.8 ± 0.8
14	3.5 ± 1.0	1.6 ± 0.9	4.0 ± 1.0	1.3 ± 0.7	0.1 ± 0.2	0.9 ± 0.6
15	7.4 ± 2.2	2.7 ± 1.4	4.3 ± 1.4	2.2 ± 1.2	1.1 ± 0.9	1.6 ± 0.7
16	5.2 ± 1.8	1.8 ± 0.7	4.3 ± 1.8	0.9 ± 0.6	0.7 ± 0.5	0.7 ± 0.5
17	5.2 ± 2.0	2.7 ± 0.7	3.9 ± 1.1	1.4 ± 0.8	1.4 ± 0.7	1.4 ± 0.8
18	3.7 ± 1.1	3.2 ± 2.0	3.3 ± 1.2	0.0 ± 0.1	0.7 ± 0.5	0.0 ± 0.0
19	7.0 ± 1.8	1.9 ± 0.6	4.1 ± 1.5	0.9 ± 0.5	0.8 ± 0.4	1.1 ± 0.7
20	4.2 ± 1.3	4.0 ± 1.5	4.2 ± 0.8	0.7 ± 0.6	0.8 ± 0.6	1.4 ± 0.6
21	4.8 ± 1.3	1.6 ± 0.6	4.3 ± 1.2	1.1 ± 0.6	0.8 ± 0.4	0.9 ± 0.4
22	4.5 ± 1.5	2.0 ± 1.4	2.7 ± 0.8	1.0 ± 0.6	0.8 ± 0.6	0.5 ± 0.5
23	3.2 ± 1.0	2.2 ± 0.8	5.3 ± 1.3	0.0 ± 0.2	0.9 ± 0.6	2.0 ± 0.8
average	4.8	2.2	4.1	1.0	0.8	1.1