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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.