Energy transduction and alternating access of the mammalian ABC transporter P-glycoprotein

Nature. 2017 Mar 30;543(7647):738-741. doi: 10.1038/nature21414. Epub 2017 Mar 13.

Abstract

ATP binding cassette (ABC) transporters of the exporter class harness the energy of ATP hydrolysis in the nucleotide-binding domains (NBDs) to power the energetically uphill efflux of substrates by a dedicated transmembrane domain (TMD). Although numerous investigations have described the mechanism of ATP hydrolysis and defined the architecture of ABC exporters, a detailed structural dynamic understanding of the transduction of ATP energy to the work of substrate translocation remains elusive. Here we used double electron-electron resonance and molecular dynamics simulations to describe the ATP- and substrate-coupled conformational cycle of the mouse ABC efflux transporter P-glycoprotein (Pgp; also known as ABCB1), which has a central role in the clearance of xenobiotics and in cancer resistance to chemotherapy. Pairs of spin labels were introduced at residues selected to track the putative inward-facing to outward-facing transition. Our findings illuminate how ATP energy is harnessed in the NBDs in a two-stroke cycle and elucidate the consequent conformational motion that reconfigures the TMD, two critical aspects of Pgp transport mechanism. Along with a fully atomistic model of the outward-facing conformation in membranes, the insight into Pgp conformational dynamics harmonizes mechanistic and structural data into a novel perspective on ATP-coupled transport and reveals mechanistic divergence within the efflux class of ABC transporters.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • ATP Binding Cassette Transporter, Subfamily B / chemistry*
  • ATP Binding Cassette Transporter, Subfamily B / metabolism*
  • Adenosine Triphosphate / metabolism
  • Animals
  • Biocatalysis*
  • Electrons
  • Mice
  • Models, Molecular
  • Molecular Dynamics Simulation
  • Spin Labels

Substances

  • ATP Binding Cassette Transporter, Subfamily B
  • Spin Labels
  • Adenosine Triphosphate
  • multidrug resistance protein 3