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

Fig 2

The Q141K variant interferes with the coupling between the NBD and the connecting helix.

The side chain of F142, which is at a homologous position as the CFTR F508 (S2 Fig), is clamped by the positively charged K382 and R383. The positive charge of 141K destabilizes this interaction by repulsion with K382, as shown by molecular dynamics simulations (S5 Fig).

Fig 2

doi: https://doi.org/10.1371/journal.pone.0164426.g002