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. 2020 Aug 14;10:13804. doi: 10.1038/s41598-020-70493-1

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© The Author(s) 2020

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. The images or other third party material in this article are included in the article’s Creative Commons license, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons license and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this license, visit http://creativecommons.org/licenses/by/4.0/.

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Predicted binding modes of corydine (1) and corydaline (2) to the MOR. (a) The crystal structure of MOR (gray) in complex with the agonist BU72 (green sticks, PDB entry 5C1M) reveals that the phenolic OH group is involved in an intricate water network (dashed lines) connecting the compound to Tyr148, His297, Lys233, and Lys303. (b) Induced fit docking of corydine (1) (yellow sticks) suggests that this water network is largely maintained upon corydine binding, although the absolute position of water molecules had to be adapted due to the methoxy-groups. (c) In the induced fit docking pose, corydaline (2) (violet sticks) requires an additional water molecule (highlighted as spheres) to maintain the water network. In addition, interaction with Lys303 is lost. (d) This additional water molecule overlays with the OH-group of BU72 (highlighted with dashed lines).