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Figure 5
Lutein molecules docked with StARD3. The ensemble can be divided into two sets shown in (a) and (b). (a) Members of this set protrude only through portal 1 (n = 13 068; `one portal'). (b) Members of the other set breach both portals (n = 14 256; `two portals'). Clashes and potential hydrogen bonds are plotted for members of each set that scored at least one but not more than six hydrogen bonds (blue open circles). For reference, scores measured for experimentally determined structures of protein-complexed lutein molecules are also plotted [gold-filled squares in (a)]. The best scoring molecules from the `two portals' set incurred 23 clashes. The overall `winner' belonged to the `one portal' set shown in (a), incurred 14 clashes and realised two potential hydrogen bonds (an arrow points to the data point characterizing this winner).

ISSN: 2053-230X
Volume 72| Part 8| August 2016| Pages 609-618
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