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

Fig 3

In silico docking shows binding sites along a potential substrate pathway.

Substrates and non-substrates were docked to six ABCG2 conformations. Both types of molecules could dock at Site 1 (blue), while only the binding of substrates could be observed at Site 2 (red). The central Site 3 (yellow) resides between the two monomers. A potential off-site at the extracellular part is also revealed (Site 4, magenta). Here, docking poses of sulfasalazine are shown in the case of two ABCG2 conformations (two out of the last frames of the six equilibrations are shown).

Fig 3

doi: https://doi.org/10.1371/journal.pone.0164426.g003