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. Author manuscript; available in PMC: 2013 Sep 5.
Published in final edited form as: J Comput Chem. 2012 May 28;33(23):1880–1891. doi: 10.1002/jcc.23026

Figure 4.

Figure 4

Small-molecule compounds bound to cryptic binding site 1 and FragMaps for all protocols. Green contours are for propane, purple for benzene, and blue for acetonitrile. (a) The molecular surface of the starting x-ray crystallographic conformation of apo IL-2 is shown along with inhibitor conformations from IL-2:inhibitor complexes aligned with unbound IL-2. (b-f) FragMaps from Protocols 1 through 4 and Acn respectively, along with IL-2 inhibitors and the crystallographic secondary structure of apo IL-2.