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. 2021 Sep 22;4:1113. doi: 10.1038/s42003-021-02638-5

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© The Author(s) 2021

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. 1 — CXCR4 (cyan) and EPI-X4 (purple) are shown in cartoon representation and the N-terminal (blue) and C-terminal (red) residues of EPI-X4 are shown as spheres. a Representative all-atom CXCR4/EPI-X4 complex embedded in a POPC (1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine) lipid bilayer (gray sticks) and water (red spheres) as used in the MD simulations. Bilayer and water are omitted in the other figures of this manuscript for clarity. The initial binding modes represented in (b–d) were obtained using docking calculations and the binding mode shown in (e) was obtained using homology modeling. In (b, c) the middle portion of the peptide is inside the binding pocket (abbreviated as MID-IN1 and MID-IN2, respectively. In d the C-terminus of the peptide is inside the binding pocket (CTER-IN) while in (e), the N-terminus of EPI-X4 is the region inside the binding pocket (NTER-IN).