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. Author manuscript; available in PMC: 2013 Jun 10.
Published in final edited form as: Biochemistry. 2011 Jun 3;50(25):5757–5766. doi: 10.1021/bi2001856

Figure 5.

Figure 5

Molecular dynamics simulations to obtain insights into the entropy driven mechanism. Snapshots of the molecular dynamics trajectory to show the water molecules in the vicinity of the thioester bond that stayed for more than 10 ns in the presence (A) and absence (B) of the E3. Sidechains of key residues are shown: N85, Y87, C93, and D127 of the E2 (green), which are important in catalysis, the conjugation residue G97 of SUMO (cyan), and the modification residue K524 of RanGAP1 (magenta).