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TL;DR
The research investigated the molecular basis of substrate selectivity for the plant ABCG transporter MtABCG46 using AlphaFold2 modeling, molecular dynamics (MD) simulations, and in vitro transport assays.
Cellular and Molecular Life Sciences: CMLS · 10 authors, 9 centres
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The research investigated the molecular basis of substrate selectivity for the plant ABCG transporter MtABCG46 using AlphaFold2 modeling, molecular dynamics (MD) simulations, and in vitro transport assays.
The research investigated the molecular basis of substrate selectivity for the plant ABCG transporter MtABCG46 using AlphaFold2 modeling, molecular dynamics (MD) simulations, and in vitro transport assays. The central result is that a phenylalanine residue (F562) in the central cavity is critical for restricting access to the cavity, thereby contributing to selectivity. Mutagenesis of F562 to alanine, leucine, or tyrosine severely impaired MtABCG46-mediated transport of the phenylpropanoids 4-coumarate and liquiritigenin. Computational analyses (CaverDock) predicted efficient migration of these substrates but lower efficiency for others like isoliquiritigenin, aligning with experimental transport data.