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. 2020 Sep 9;3:498. doi: 10.1038/s42003-020-01211-w

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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. 6 — a Small molecule “hot spots” identified through the use of the FTMap server (http://ftmap.bu.edu/login.php) are shown (colored stick representation) on the model of domains 1–5 bound to a ligand in domain 3. Region of predicted small molecule interaction near secondary site proposed from analysis of FPOP data is circled in dashed black line. Loop C of the M6P binding site (circled in dashed red line) is labeled (domains are colored d1, blue; d2, magenta; d3, green). b Molecular dynamics simulations were used to map the extent of movement the 3 N-linked glycans of PPT1 can undergo (mannose moieties are represented by green spheres while blue boxes are used to represent GlcNAc). c PPT1 (PDB 1EI9) (red) structure is overlaid on the model of domains 1–5 (dark gray) with domain 3 bound and domain 5 in the unbound position with the oligosaccharide on N232 of PPT1 resting near Loop C (binding site) of domain 3. The oligosaccharide on N212 of PPT1 is located near strand 7 (magenta) of domain 1. Small molecule “hot spots” are circled in dashed black line. Mannose moieties are represented by green spheres while blue boxes are used to represent GlcNAc.