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. Author manuscript; available in PMC: 2012 May 10.
Published in final edited form as: J Chem Theory Comput. 2011 May 10;7(5):1564–1574. doi: 10.1021/ct1006696

Fig. 4.

Fig. 4

The ensemble structures (red) for the flexible loop (residues 165–178) of yeast TIM were taken from the equilibrium simulation with initial structures of (A) apo (open) conformation, (B) bound (closed) conformation and (C) the closed conformation with the ligand PGA removed. The X-ray structure of apo yeast TIM (PDB 1YPI) is shown in yellow and bound state (PDB 2YPI) in cyan. The ligand PGA is depicted by spheres.