<p>(A) The first three cluster representatives from the WT trajectory in blue, green, and magenta, respectively. Dots represent predicted binding sites identified by the Q-SiteFinder server. The color of the dots corresponds to the respective cluster representative. (B) The first cluster representative from the trajectory is colored in green and aligned with the 4A55 crystal structure in cyan. His1047 is shown in cyan stick representation. The crystallized ligand of 4A55, PIK-108, is shown in magenta <a href="http://www.ploscompbiol.org/article/info:doi/10.1371/journal.pcbi.1003895#pcbi.1003895-Hon1" target="_blank">[8]</a>. The predicted binding site by QSiteFinder appears in yellow dots and highly overlaps with the position of PIK-108 in the experimental structure.</p
