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. 2017 Sep 8;6:e24502. doi: 10.7554/eLife.24502

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© 2017, Bellmaine et al

This article is distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use and redistribution provided that the original author and source are credited.

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Figure 5. — (A) Overlay of seven ligand-bound X-ray structures of ligand-bound complexes of DYRK1A showing similar positioning of active site residues K188, E203, E239 and L241 (PDB codes: 5AIK, 3ANQ, 3ANR, 4YU2, 4MQ1, MQ2 and 4AZE). (B) Overlay of the docked pose of ID-8 (grey) with the experimentally-determined pose of LDN-211898 (green) with DYRK1A derived from the 5AIK structure. (C) Overlay of docked poses of ID-8 (grey) and compound 45 (orange). Maestro (version 2015–3) was used to dock ligands into 5AIK using the XP algorithm and the default settings were applied.

Figure 5—figure supplement 1. — (A) Overlay of seven ligand-bound X-ray structures of ligand-bound complexes of DYRK1A showing similar positioning of active site residues K188, E203, E239 and L241 (PDB codes: 5AIK, 3ANQ, 3ANR, 4YU2, 4MQ1, MQ2 and 4AZE). (B) Overlay of the docked pose of ID-8 (grey) with the experimentally-determined pose of LDN-211898 (green) with DYRK1A derived from the 5AIK structure. (C) Overlay of docked poses of ID-8 (grey) and compound 45 (orange). Maestro (version 2015–3) was used to dock ligands into 5AIK using the XP algorithm and the default settings were applied.