view article

Figure 6
Orientation preference for lutein. The frequency of observing docked lutein–StARD3LBD complexes is plotted as a function of steric clashes incurred for members of the `one portal' set with at least one potential hydrogen bond. Within the top 10% scoring group (fewer than 23 clashes; 836 of 8469 outcomes), the frequency for lutein molecules oriented with the -ionone ring buried deep inside the cavity (yellow bars; n = 620) was 2.9-fold higher compared with the frequency for the opposite orientation with the β-ionone ring buried (blue bars; n = 216). This frequency difference meets the criteria for statistical significance with p < 0.00001 for a chi-squared test. Similarly strong frequency differences indicating that it is easier to place the -ionone ring inside the tunnel-like cavity and the β-ionone ring outside portal 1 were observed if the analysis was repeated with Ω1 and Arg351 adopting their alternate conformations or with Ω1 deleted and Arg351 truncated to an alanine residue.

Journal logoSTRUCTURAL BIOLOGY
COMMUNICATIONS
ISSN: 2053-230X
Volume 72| Part 8| August 2016| Pages 609-618
Follow Acta Cryst. F
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds