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. 2017 Aug 16;7:8466. doi: 10.1038/s41598-017-08445-5

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© The Author(s) 2017

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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Induced-fit docking studies. (a) PR system: protein structure from PDB ID:1A28 and ligand structure from PDB ID:3KBA. (b) sHE system: protein structure from PDB ID:5AKE and ligand structure from PDB ID:5AM4. (c) sHE system: protein structure from PDB ID:5ALX and ligand structure from PDB ID:5AI5. In the upper panels we show the RMSD evolution along the simulation, in the middle ones the binding energy for the different RMSD values, and in the lower panels the native structure (atom-type colored), the lowest binding energy ligand structure (blue) and the starting ligand structure (red). Notice that in panel (b) the initial docking structure is slightly outside the active site (shown in the inset).