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. 2021 Jul 1;61(7):3543–3558. doi: 10.1021/acs.jcim.1c00301

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© 2021 The Authors. Published by American Chemical Society

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(a) Kelley penalty plot and (b) distance matrix from FADD_DED–C8_DEDs docking. (c) Most populated cluster with 70 members and (d) the predicted complex based on the most populated cluster. FADD_DED and C8_DEDs are presented in green and cyan colors, respectively. (e) Kelley penalty plot and (f) distance matrix from FADD_DED–cFLIP_DEDs docking. (g) Most populated cluster with 30 members. FADD_DED and cFLIP_DEDs are presented in green and purple colors, respectively. (h) Predicted complex of FADD_DED–cFLIP_DEDs (red) superposed on the predicted complex of FADD_DED–C8_DEDs (blue) with the Cα RMSD value of 4.5 Å. (i) RMSD and (j) RMSF plots of FADD_DED–C8_DEDs and (k) RMSD and (l) RMSF plots FADD_DED–cFLIP_DEDs, during 300 ns MD simulation. The residues corresponding to each molecule engaged in the complex formation are shown in the RMSF panels. The yellow dashed areas in the RMSF plots show the interacting regions.