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Table 1 List of trajectories.

From: Modulation of p53 binding to MDM2: computational studies reveal important roles of Tyr100

 

Trajectory name

MDM2

p53

Length

1

Mo3A

open

RMSD 3 Ã…

10 ns

2

Mo6A

open

RMSD 6 Ã…

10 ns

3

Mc3AT1

closed

RMSD 3 Ã…

20 ns

4

Mc3AT2

closed

RMSD 3 Ã…

20 ns

5

Mc6A

Closed

RMSD 6 Ã…

40 ns

6

Mc6A7ns

simulation started from the snapshot taken at 7.5 ns of Mc6A

 

25 ns

7

M1n4A

Apo, model 1

RMSD 4 Ã…

20 ns

8

M1n6A

Apo, model 1

RMSD 6 Ã…

10 ns

9

M1n4AWT

Taken from M1n4A at the end of 20 ns

RMSD ~6 Ã…

5 ns

10

M1n

Apo, model 1

NIL

20 ns

11

M2n119

Apo, model 2 (Residue 1-119)

NIL

15 ns

12

M4n119

Apo, model 4 (Residue 1-119)

NIL

10 ns

  1. The source of the coordinates of the structures has been reported in the text. The RMSD corresponds to the p53 backbone in the starting structures of the simulations, after superimposing the MDM2 of the on the crystal structure of the MDM2-p53 complex.