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. 2020 May 20;21(10):3621. doi: 10.3390/ijms21103621

Figure 2.

Figure 2

Molecular docking (Autodock) of tamoxifen with CYP2C9 (PDB ID 1OG5). Tamoxifen (LIG) in 4-hydroxy orientation is presented in green, and heme is shown in red. The prodrug 4-hydroxylation site is towards oxyferryl species (5 Å distance); the Ligplot analysis non-bonded contacts of tamoxifen with amino acid residues of SRS5 (LEU 362, LEU 366), SRS6 (PHE 476, ALA 477), SRS2 (ILE 205, LEU208), SRS4 (ALA 297, THR 301) were observed. Docking of tamoxifen with CYP2C9 is consistent with the tamoxifen metabolism pathway. Reproduced with permission from [28].