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Table 3 Comparison of the number of different amino acid residues making HHB and NNB contacts with the ligands in at least one of the FFR models’ snapshots during the docking simulations

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

Model Ligand Best FEB (HHB) Best FEB (NNB) Residues sum (HHB+NNB) Best Pose (HHB) Best Pose (NNB) Residues sum (HHB+NNB)
WT ETH 52 74 80 38 54 62
  TCL 25 46 46 12 24 24
  PIF 23 35 35 22 32 34
I16T ETH 34 47 49 23 37 37
  TCL 19 34 34 9 24 24
  PIF 23 28 28 17 22 22
I21V ETH 31 52 56 21 37 37
  TCL 18 40 40 11 24 25
  PIF 22 20 22 21 22 24
1ENY ETH 2 4 5 1 3 4
  TCL 0 1 1 0 2 2
  PIF 2 2 2 0 2 2
  1. The total number of receptor residues that made HHB and NNB contacts with the ligands and the union of these residues (HHB+NNB) for the Best FEB (column 5) and for the reference or Best Pose (column 8).