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. 2019 Dec 19;10:5795. doi: 10.1038/s41467-019-13616-1

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© The Author(s) 2019

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. 2 — a Top and side views of TNF (green ribbons) with UCB-6876 bound (orange sticks). b Detail showing the electron density of UCB-6876 and MPD bound within the TNF homotrimer. Monomers B (light green) and C (green) are shown surface rendered. Contour level of the electron density is set at 1 sigma. MPD occupies a space next to UCB-6876. Subsequent molecules described in this paper were modified to have chemical groups occupying the space where MPD was bound. c Detail of the compound-binding pocket within the TNF homotrimer, with key residues involved in binding highlighted (sticks and labels). d Side view of apo-TNF (left image) and UCB-6876 bound TNF (right image) revealing the distorted AC receptor-binding site (selected residues involved in TNFR1 binding are highlighted red).