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. 2017 Sep 5;7:10578. doi: 10.1038/s41598-017-11030-5

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© The Author(s) 2017

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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Formoterol and clenbuterol have distinct interaction fingerprints with the β₂AR. (A) Representative poses of formoterol and clenbuterol in the 4LDO crystal structure. Formoterol’s methoxyphenyl group (top) allows it to extend further across the binding pocket than clenbuterol (bottom), allowing formoterol to simultaneously interact with TM3, TM5, and ECL2 and be in closer proximity to TM2. (B) Formoterol and clenbuterol were docked to inactive structures (3NYA, 3NY8, 5D5B) and active structures (4LDE, 4LDL, 4LDO) of the β₂AR. From the top 30 poses, ligand interactions were matched with structural features F1-F11 and added for each crystal structure. More negative (orange) values correspond to a greater number of interactions with clenbuterol, while more positive (blue) values correspond to a greater number of interactions with formoterol. Interactions are displayed as Residue-interaction type (D- hydrogen bond donor, DD- strong hydrogen bond donor, I- ionic, II- strong ionic, A- hydrogen bond acceptor, AA- strong hydrogen bond acceptor, C- contact, R- arene, RR- strong arene). Residues followed by a b (e.g., G90b) indicate an interaction with the peptide backbone of the corresponding residue.