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. 2020 Jan 22;11:423. doi: 10.1038/s41467-020-14321-0

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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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Fig. 5 — a Overall structure of the GluN1–GluN2A LBD complexed to glycine (orange spheres) and UBP791 (cyan spheres) colored as in Fig. 1. Shown in mesh below is the F_o − F_c omit map of UBP791 contoured at 3σ. b, c The binding site of UBP791 (cyan sticks) showing polar (dashed lines) and hydrophobic interactions. GluN2A-Lys738 and -Glu714 form a hydrogen bond whereas GluN2A-Arg741 and –Thr797 form a water-mediated hydrogen bond. d Overall structure of the GluN1–GluN2A-4m LBD complexed to glycine (orange spheres) and UBP791 (cyan spheres). Note that the F_o − F_c omit map of UBP791 contoured at 3σ (green mesh) here is more ordered and continuous compared with that in the GluN1–GluN2A LBD in a. e The binding site of UBP791 (cyan sticks) showing similar polar (dashed lines) and hydrophobic interactions with the piperazine and phenanthrene moieties to those in the GluN1–GluN2A LBD in a. f In contrast to the GluN1–GluN2A LBD, GluN2A-4m-Met738 forms sulfur-aromatic interactions with the ligand and Tyr737, while GluN2A-4m-Lys741 forms a hydrogen bond with the carboxyethyl group of UBP791.