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Figure 2
Localization of BDE-100 in the DBP and the role of aromatic residues. (a) Superposition of BDE-100 for all six mutants (C952A parent, F979A, F724A, F728A, Y303A and Y306A) shown for the inward-facing conformation of Pgp, depicting the relative localization within the DBP. (b, c) Stereoviews of close-ups of the alternate BDE-100 binding sites. (b) shows composite structures of the single-site binders C952A (which was indistinguishable from F979A) and F724A. (c) shows composites of the two-site binders Y303A, Y306A and F728A. The ligand in C952A is colored dark blue, that in F724A is colored yellow, that in Y303A is colored light green, that in Y306A is colored dark green and that in F728A is colored orange. Aromatic side chains in the DBP that play a role in binding in at least one site (≤4.2 Å from the ligand) are shown as sticks colored tan and are labeled.

IUCrJ
Volume 7| Part 4| July 2020| Pages 663-672
ISSN: 2052-2525
https://doi.org/10.1107/S2052252520005709