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. 2020 Nov 20;10:20277. doi: 10.1038/s41598-020-77171-2

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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 licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence 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 licence, visit http://creativecommons.org/licenses/by/4.0/.

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Structure of Hb in the R2 conformation in complex with two molecules of VZHE-039 bound at the α-cleft. For clarity, not all binding site residues are shown, but described in the text. Hb subunits are shown as ribbons (α1 subunit in pink, α2 in cyan). (A) A pair of bound VZHE-039 (yellow sticks) at the α-cleft of Hb showing the close hydrogen-bond interaction with the nitrogen atom of Met76 of the αF-helix. (B) Final 2F_o-F_c electron density map of VZHE-039 (yellow stick) contoured at 1.0σ. (C) Two-dimensional contacts between one VZHE-039 molecule, the protein, and the second VZHE-039 molecule as described in the text. (D) Superposition of TD-7 (green) and VZHE-039 (yellow) molecules at the α-cleft of Hb. (A–D) were generated using the Pymol graphic software (The Pymol Molecular Graphics System, version 1.7.4, Schrödinger, LLC; https://pymol.org/2/support.html). (C) was generated with LIGPLOT: a program to generate schematic diagrams of protein–ligand interactions, version 2.2 (https://www.ebi.ac.uk/thornton-srv/software/LigPlus/)⁴⁹.