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. 2019 Nov 22;35(1):172–186. doi: 10.1080/14756366.2019.1692828

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© 2019 The Author(s). Published by Informa UK Limited, trading as Taylor & Francis Group.

This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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Figure 6. — Dynamics of ligands binding to the SphK1. (A) RMSD plot as a function of time. Black, red, green, blue, and yellow colours represent values obtained for SphK1, SphK1–STD, SphK1–ZINC06823429, SphK1–ZINC95421070, and SphK1–ZINC95421501, respectively. (B) Comparison of orientations of PF-543 (red), ZINC06823429 (green), ZINC95421070 (blue), and ZINC95421501 (yellow) into the active pocket of SphK1. (C) Backbone atomic fluctuations (RMSF) plot for SphK1, SphK1–PF-543, SphK1–ZINC06823429, SphK1–ZINC95421070, and SphK1–ZINC95421501. (D) Time evolution of radius of gyration (R_g) values during 100,000 ps (100 ns) of MD simulation. The R_g plot for SphK1 is shown in black. Red, green, blue, and yellow colours represent R_g plot for SphK1–PF-543, SphK1–ZINC06823429, SphK1–ZINC95421070, and SphK1–ZINC95421501, respectively.