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. 2021 Apr 19;6(17):11286–11296. doi: 10.1021/acsomega.1c00123

Table 3. Distance (Å) of 3-Phenylcoumarin Positions 2 and 7 to Selected CYP1 Residues with Standard Deviations.

  position 7 to heme iron
position 2 carbonyl to S122 (CYP1A1) or T124 (CYP1A2) hydroxyl oxygen or A133 methyl carbon (CYP1B1)
compound CYP1A1 CYP1A2 CYP1B1 CYP1A1 CYP1A2 CYP1B1
13 4.5 ± 0.4 5.0 ± 0.6 4.9 ± 0.8 3.2 ± 0.8 5.4 ± 0.8 6.0 ± 1.2
14 4.1 ± 0.3 5.1 ± 0.3 4.6 ± 0.5 8.0 ± 0.5 9.8 ± 0.4 9.1 ± 0.8
15 5.5 ± 0.9 4.3 ± 0.5 5.2 ± 0.4 6.9 ± 1.1 5.3 ± 0.7 4.1 ± 0.5
16 4.5 ± 0.7 5.4 ± 0.4 4.5 ± 0.4 4.9 ± 1.5 6.3 ± 0.5 5.2 ± 1.0
17 4.7 ± 0.6 5.3 ± 0.5 5.1 ± 0.4 5.2 ± 1.1 6.3 ± 0.6 6.6 ± 0.5
18 4.1 ± 0.6 4.1 ± 0.5 4.4 ± 0.5 2.8 ± 0.3 6.5 ± 0.6 3.6 ± 0.3
19 5.0 ± 0.5 4.7 ± 0.3 6.8 ± 0.7 5.8 ± 0.8 5.1 ± 0.5 8.0 ± 0.8
20 3.9 ± 0.4 4.6 ± 0.5 4.4 ± 0.4 3.2 ± 0.7 5.1 ± 1.0 5.4 ± 0.5
21 4.4 ± 0.5 4.7 ± 0.5 4.8 ± 0.5 5.9 ± 0.7 5.8 ± 0.7 6.0 ± 0.7
22 4.3 ± 0.5 6.1 ± 1.2 4.4 ± 0.4 3.5 ± 0.8 6.7 ± 1.4 3.4 ± 0.3
23 4.5 ± 0.5 4.0 ± 0.4 4.7 ± 0.5 2.8 ± 0.4 5.0 ± 0.6 4.8 ± 0.6
average 4.5 4.8 4.9 4.8 6.1 5.6