Computational and Mathematical Methods in Medicine / 2022 / Article / Tab 3 / Research Article
Theta-Defensins to Counter COVID-19 as Furin Inhibitors: In Silico Efficiency Prediction and Novel Compound Design Table 3 The centrality score of different residues of theta-defensins in the peptide-furin complex. The columns are the residues related to the heading peptide.
2M78 2M79 2M77 2M2Y 2M2X 2M2S 2M2H 2M2G 2M1P 2LZI 2LYF 1HVZ Site Average Pattern Construct sequence Designed construct — — — — — — — — — — — — 0.00 — R 1.47 -0.45 -0.23 -0.33 0.85 -0.19 0.24 -0.54 -0.39 -0.60 -0.37 -0.63 -0.63 1 -0.27 gr G 1.88 3.95 0.25 1.37 -0.21 -0.05 0.00 1.06 -0.67 -0.29 -0.37 0.84 0.84 2 0.56 vidf V 2.10 -0.30 1.18 -0.38 3.68 -0.42 1.15 -0.39 -0.50 -0.23 0.90 -0.21 -0.21 3 0.36 c C 0.17 3.86 1.87 2.31 1.33 1.13 1.86 5.03 -0.34 1.22 1.57 2.33 2.33 4 2.04 R R 2.83 0.31 2.66 0.03 1.05 -0.18 -0.15 0.68 -0.33 1.24 -0.52 0.25 0.25 5 0.44 C C -0.61 0.85 1.03 4.63 0.11 -0.26 3.14 1.77 -0.34 3.41 1.13 0.03 0.03 6 1.29 ILV I 0.65 -0.56 0.22 -0.74 -0.49 -0.35 2.86 0.04 -0.37 -0.61 -0.16 -0.72 -0.72 7 -0.13 C C 0.38 2.31 2.87 0.59 -0.51 -0.33 -0.66 1.21 2.77 -0.54 -0.90 -0.46 -0.46 8 0.49 X R 1.17 — — — — — — — — — — — — — R -0.47 — — — — — — — — — — — — — G -0.58 -0.27 -0.81 1.10 0.29 -0.34 1.72 -0.58 -0.07 2.48 1.67 0.57 0.57 9 0.53 R R -0.41 -0.28 -0.23 -0.12 -0.78 0.08 0.03 -0.28 -0.54 -0.66 -1.01 -0.39 -0.39 1 -0.38 X G -0.61 -0.34 -0.34 -0.33 0.35 -0.09 -0.28 0.03 0.39 -0.47 -1.01 1.59 1.59 11 0.09 X V -0.43 -0.57 -0.01 0.49 1.09 -0.21 0.37 -0.47 0.58 0.18 0.16 2.00 2.00 12 0.47 C C -0.73 -0.28 0.71 0.32 2.55 -0.33 -0.41 0.11 2.97 1.72 2.13 0.13 0.13 13 0.81 R R 1.46 0.54 1.24 1.26 1.93 0.61 1.11 -0.36 0.66 -0.18 2.16 3.77 3.77 14 1.38 C C 2.02 -0.14 0.99 -0.18 -0.44 0.94 -0.65 -0.19 0.08 1.41 -0.46 -0.71 -0.71 15 0.00 IV I 2.20 -0.02 0.53 0.01 -0.84 -0.31 -0.65 -0.61 -0.54 0.39 1.01 0.05 0.05 16 -0.08 C C -0.55 -0.18 -0.09 -0.67 -0.49 1.35 0.13 -0.41 -0.19 -0.81 -0.81 -0.58 -0.58 17 -0.28 t R -0.46 -0.11 -0.35 -0.25 0.80 0.24 0.24 -0.37 2.52 1.30 1.18 1.18 18 0.58 r
Significant
-score is defined as >2.