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. 2020 Oct 26;10:18256. doi: 10.1038/s41598-020-75056-y

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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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Computational docking and mode of m102.4-GP binding. (a) The top five docked models identified by pyDockWeb along with co-crystal of m102.3 (PDB: 6CMG) are shown. The orientation of GP (green) is intact in all six panels. The table underneath shows the energetic terms along with percentage of GP-interface residues from m102.3 co-crystal that are retained in each of the five poses. (b) Structural superposition of m102.3 co-crystal (PDB: 6CMG) and pose_8193 using GP (green) as the reference. The angles that capture the differences in binding orientation are highlighted to show the differences. All figures were generated using PyMOL (https://www.pymol.org).