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Jump into a New Fold—A Homology Based Model for the ABCG2/BCRP Multidrug Transporter

Fig 4

Structural effects of the R482 variations.

The R482G mutation is able to alter the positioning of TM helices and the conformation of the P480 kink. Two structures were taken from the end of two simulations, which exhibited the largest changes, to decipher and demonstrate the effect of R482. The distances between Cα of R482 (TH3) and that of Q398 (TH1), S441 (TH2), and A517 (TH4) were measured throughout the simulation trajectory, and in the last frame exhibited the following values: distances of A, B, and C in WT are 8.4 Å, 7.2 Å, and 7.4 Å, while in the R482G variant are 15.1 Å, 8.1 Å, and 4.9 Å, respectively. The right panels contain both the WT and R482 structures in cylindrical representation. Arrows are placed at spots, which exhibit the most pronounced differences between the two constructs, and point from the wild type to the mutant conformation. TH1-6 are colored by red, green, blue, orange, magenta, and yellow, respectively.

Fig 4

doi: https://doi.org/10.1371/journal.pone.0164426.g004