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Table 2 Summary of docking results for the FFR models of WT, I16V, and I21T InhA enzyme from M. tuberculosis

From: Effect of the explicit flexibility of the InhA enzyme from Mycobacterium tuberculosis in molecular docking simulations

  InhA_WT InhA_I16T InhA_I21V
  A B C D A B C D A B C D
  Avg -9.6 5.4 -9.1 4.1 -9.2 4.3 -8.7 3.3 -9.1 5.9 -8.6 3.3
  SD 0.4 2.1 0.5 1.3 0.3 1.6 0.4 0.5 0.3 2.9 0.3 0.8
ETH Min -11.0 1.9 -10.9 1.4 -10.3 2.2 -10.2 1.7 -10.5 2.4 -9.6 1.7
  Max -8.4 14.9 -7.5 7.8 -8.2 12.9 -7.4 6.9 -8.4 14.9 -7.2 7.1
  1ENY -9.2 6.0 -8.5 1.8 -- -- -- -- -- -- -- --
  Avg -12.2 5.6 -10,5 4.3 -11.5 4.6 -10.8 3.3 -11.3 5.2 -10.3 3.2
  SD 0.6 1.8 1.1 1.2 0.5 1.3 0.7 0.4 0.5 1.4 0.5 0.5
TCL Min -14.3 3.0 -13.5 2.2 -13.0 2.6 -12.7 2.1 -12.9 2.6 -12.0 1.7
  Max -8.1 14.9 -5.2 13.9 -10.0 10.1 -7.6 6.2 -9.5 9.5 -6.8 6.4
  1ENY -10.7 1.3 -10.6 1.3 -- -- -- -- -- -- -- --
  Avg -9.0 9.0 -6.5 6.0 -10.2 6.9 -8.3 5.3 -10.9 4.8 -8.7 3.5
PIF SD 2.0 4.0 2.7 3.6 1.5 2.8 2.6 2.4 1.4 2.4 2.3 1.1
  Min -14.0 3.0 -13.6 2.4 -14.2 3.1 -14.1 2.9 -14.4 2.7 -14.0 2.4
  Max -1.0 20.0 0.0 16.3 -3.8 18.1 0.0 12.1 -5.0 17.0 -0.1 15.1
  1ENY -13.4 0.9 -13.5 0.3 -- -- -- -- -- -- -- --
  1. The first column indicates the ligands. The second column describes the statistics evaluated for each docking result: the average, standard deviation (SD), the minimum and maximum FEB values. Column 3 (A) contains the values of best FEB in kcal/mol and column 4 (B) its related RMSD in Å. Columns 5 (C) and 6 (D) show the FEB corresponding to the lowest RMSD calculated with respect to the reference ligand position (see Methods section). Columns 3-6 contain the results for InhA_wt. Columns 7-10 and 11-14 are the values of A, B, C and D for InhA_I16T and InhA_I21V mutants, respectively. The last row shows the results for the 1ENY rigid model.