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Structure paper

TitleStructural insight into substrate and inhibitor discrimination by human P-glycoprotein.
Journal, issue, pagesScience, Vol. 363, Issue 6428, Page 753-756, Year 2019
Publish dateFeb 15, 2019
AuthorsAmer Alam / Julia Kowal / Eugenia Broude / Igor Roninson / Kaspar P Locher /
PubMed AbstractABCB1, also known as P-glycoprotein, actively extrudes xenobiotic compounds across the plasma membrane of diverse cells, which contributes to cellular drug resistance and interferes with therapeutic ...ABCB1, also known as P-glycoprotein, actively extrudes xenobiotic compounds across the plasma membrane of diverse cells, which contributes to cellular drug resistance and interferes with therapeutic drug delivery. We determined the 3.5-angstrom cryo-electron microscopy structure of substrate-bound human ABCB1 reconstituted in lipidic nanodiscs, revealing a single molecule of the chemotherapeutic compound paclitaxel (Taxol) bound in a central, occluded pocket. A second structure of inhibited, human-mouse chimeric ABCB1 revealed two molecules of zosuquidar occupying the same drug-binding pocket. Minor structural differences between substrate- and inhibitor-bound ABCB1 sites are amplified toward the nucleotide-binding domains (NBDs), revealing how the plasticity of the drug-binding site controls the dynamics of the adenosine triphosphate-hydrolyzing NBDs. Ordered cholesterol and phospholipid molecules suggest how the membrane modulates the conformational changes associated with drug binding and transport.
External linksScience / PubMed:30765569 / PubMed Central
MethodsEM (single particle)
Resolution3.5 - 3.9 Å
Structure data

4536

6qee

EMDB-4536, PDB-6qee:
Nanodisc reconstituted Human-mouse chimeric ABCB1 (ABCB1HM)-EQ mutant in complex with UIC2 Fab and Zosuquidar.
Method: EM (single particle) / Resolution: 3.9 Å

4539

6qex

EMDB-4539, PDB-6qex:
Nanodisc reconstituted human ABCB1 in complex with UIC2 fab and taxol
Method: EM (single particle) / Resolution: 3.6 Å

EMDB-4540:
Structural insight into substrate and inhibitor discrimination by human P-glycoprotein
Method: EM (single particle) / Resolution: 3.5 Å

EMDB-4541:
Nanodisc reconstituted human ABCB1 in complex with UIC2 fab and taxol
Method: EM (single particle) / Resolution: 3.7 Å

Chemicals

ChemComp-NAG:
2-acetamido-2-deoxy-beta-D-glucopyranose / N-Acetylglucosamine

ChemComp-ZQU:
Zosuquidar / antineoplastic*YM / Zosuquidar

ChemComp-CLR:
CHOLESTEROL / Cholesterol

ChemComp-3PE:
1,2-Distearoyl-sn-glycerophosphoethanolamine / phospholipid*YM / Phosphatidylethanolamine

ChemComp-TA1:
TAXOL / medication, chemotherapy*YM / Paclitaxel

Source
  • homo sapiens (human)
  • mus musculus (house mouse)
KeywordsMEMBRANE PROTEIN / ABCB1 / p-glycoprotein / p-gp / multidrug transporter / ABC transporter / zosuquidar / membrane transporter / multidrug exporter

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