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. 2019 Sep 17;20(18):4606. doi: 10.3390/ijms20184606

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© 2019 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (http://creativecommons.org/licenses/by/4.0/).

PMC Copyright notice

Docking of curcumin into the protein structures of CYP17A1 (A), CYP19A1 (B), and CYP21A2 (C). Published crystal structures of CYP17A1, CYP19A1, and CYP21A2 were used for docking of curcumin by software AUTODOCK-VINA as described in materials and methods. Bound steroid ligands were removed before docking of curcumin into the active site of P450s. The poses in which curcumin docks are similar to steroid substrates of all three P450s, with closer fitting in case of CYP17A1 (A) and CYP19A1 (B) as compared to CYP21A2 (C) (distance from heme 2.5 Å for CYP17A1/CYP19A1 versus 3.4 Å for CYP21A2).