Figure 7

(a),(b) Snapshot taken at the end of 20 ns simulation of 'apo' state only (Trajectory M1n). Y100 has flipped out. (c),(d) Snapshot taken at the end of 15 ns simulation of the 'apo' state of MDM2 containing the lid covering the MDM2 surface (residue 1-119, Trajectory M1n119). Y100 remains in the deeply buried situation and no well defined binding pocket has been observed. (e), (f) Snapshot taken at the end of 15 ns simulation of the 'apo' state of MDM2 containing the lid but not in contact with the MDM2 surface. Y100 flips out and well defined binding pocket has been observed. Figures in each row correspond to same structure but in two different representations: ribbon and surface. Surfaces have been shown for residues 25-109 only. The lid residues (1-24) have been shown in purple color.