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. Author manuscript; available in PMC: 2019 Jun 14.
Published in final edited form as: J Med Chem. 2018 May 24;61(11):4946–4960. doi: 10.1021/acs.jmedchem.8b00419

Figure 5.

Figure 5.

Compound 13b (sticks) docked into human CYP17A1 (yellow; from PDB 3RUK, with bound abiraterone) and CYP21A2 (cyan; from PDB 4Y8W, with bound progesterone). Heme in black sticks with iron as central red sphere. While 13b is accommodated in CYP17A similarly to abiraterone itself, in CYP21A2•13b the only pose that could be docked at all has unfavorable interactions with D107 and V360. Amino acids are labelled with the CYP17A1 residue given first, followed by the name of the CYP21A2 residue.