Results from homology modeling and substrate docking in the CYP2B1 active site
The CYP2B1 homology model was constructed based on the CYP2B4 crystal structure, and BPA was docked into active site as described under Materials and Methods.
| Residue Modified | Location | Distance to the Heme Irona | Distance to BPAa |
|---|---|---|---|
| Å | |||
| Thr100 | B′helix/loop | 15.44 | 8.31 |
| Thr302 | I-helix | 6.22 | 3.42 |
| Ser303 | I-helix | 8.57 | 7.67 |
↵a Distance between the nearest atom of each amino acid residue and the heme iron or BPA in the CYP2B1 homology model calculated by using PyMOL.