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. Author manuscript; available in PMC: 2014 Dec 10.
Published in final edited form as: J Chem Theory Comput. 2013 Oct 16;9(12):5693–5705. doi: 10.1021/ct400603p

Figure 2.

Figure 2

Macrocyclic inhibitors are more rigid than the substrates, resulting in a more homogeneous dynamic volume. The four superimposed substrates, 3-4A, 4A-4B, 4B-5A, 5A-5B, are shown as sticks in red, green, blue, yellow, respectively. P1 and P6 sites are labeled to indicate the directionality of the substrate envelope. The volume distribution of the substrate envelope and each inhibitor is represented with a spectrum from red to blue, reflecting respectively more and less likely occupied regions.