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. Author manuscript; available in PMC: 2020 Feb 22.
Published in final edited form as: Angew Chem Int Ed Engl. 2018 May 2;57(21):6230–6235. doi: 10.1002/anie.201802509

Figure 2.

Figure 2

A) Partial charge value of the N-4 of the 1,2,4-triazole-based 3. B) Partial charge value of the N-3 of the 1,2,3-triazole-based 5. The partial charges were assigned according to the OPLS3 force field calculations. C) Docked structure of the R-enantiomer of azole 2 (green), the R-enantiomer of azole 3 (blue), and FLC (red) on a crystal structure of S. cerevisae cytochrome P450DM (PDB ID: 4ZDY). Protein residues are shown as grey ribbons with the heme prosthetic group in magenta.