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Table 1 Conformational states in the favourable trajectory from the edge of the binding funnel I9 or I30 to M21 near the bottom of the funnel

From: RaTrav: a tool for calculating mean first-passage times on biochemical networks

Node ID (Figure2) IRMSD LRMSD fnat fnonnat OPUS-PSP [27]
9 (59b.pdb) 4.41 15.43 0.22 0.78 -335.113
or      
30 (99c.pdb) 4.01 14.81 0.25 0.77 -385.907
20 (79a.pdb) 2.95 10.60 0.42 0.60 -441.811
22 (80c.pdb) 1.88 5.53 0.61 0.42 -405.242
21 (80a.pdb) 1.41 3.14 0.67 0.31 -406.366
  1. Interface RMSD (IRMSD), ligand RMSD (LRMSD), number of native contacts (fnat), number of non-native contacts (fnonnat) and OPUSPSP energy values are reported. The first four values were computed comparing with the native complex structure.
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