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TitleSubstrate-bound and substrate-free outward-facing structures of a multidrug ABC exporter.
Journal, issue, pagesSci Adv, Vol. 8, Issue 4, Page eabg9215, Year 2022
Publish dateJan 28, 2022
AuthorsVincent Chaptal / Veronica Zampieri / Benjamin Wiseman / Cédric Orelle / Juliette Martin / Kim-Anh Nguyen / Alexia Gobet / Margot Di Cesare / Sandrine Magnard / Waqas Javed / Jad Eid / Arnaud Kilburg / Marine Peuchmaur / Julien Marcoux / Luca Monticelli / Martin Hogbom / Guy Schoehn / Jean-Michel Jault / Ahcène Boumendjel / Pierre Falson /
PubMed AbstractMultidrug ABC transporters translocate drugs across membranes by a mechanism for which the molecular features of drug release are so far unknown. Here, we resolved three ATP-Mg-bound outward-facing ...Multidrug ABC transporters translocate drugs across membranes by a mechanism for which the molecular features of drug release are so far unknown. Here, we resolved three ATP-Mg-bound outward-facing conformations of the (homodimeric) BmrA by x-ray crystallography and single-particle cryo-electron microscopy (EM) in detergent solution, one of them with rhodamine 6G (R6G), a substrate exported by BmrA when overexpressed in . Two R6G molecules bind to the drug-binding cavity at the level of the outer leaflet, between transmembrane (TM) helices 1-2 of one monomer and TM5'-6' of the other. They induce a rearrangement of TM1-2, highlighting a local flexibility that we confirmed by hydrogen/deuterium exchange and molecular dynamics simulations. In the absence of R6G, simulations show a fast postrelease occlusion of the cavity driven by hydrophobicity, while when present, R6G can move within the cavity, maintaining it open.
External linksSci Adv / PubMed:35080979 / PubMed Central
MethodsEM (single particle) / X-ray diffraction
Resolution3.5 - 4.2 Å
Structure data

12170

7bg4

EMDB-12170, PDB-7bg4:
Multidrug resistance transporter BmrA mutant E504A bound with ATP, Mg, and Rhodamine 6G solved by Cryo-EM
Method: EM (single particle) / Resolution: 4.2 Å

13095

7ow8

EMDB-13095, PDB-7ow8:
CryoEM structure of the ABC transporter BmrA E504A mutant in complex with ATP-Mg
Method: EM (single particle) / Resolution: 3.5 Å

4749

6r81

EMDB-4749, PDB-6r81:
Multidrug resistance transporter BmrA mutant E504A bound with ATP and Mg solved by Cryo-EM
Method: EM (single particle) / Resolution: 3.9 Å

PDB-6r72:
Crystal structure of BmrA-E504A in an outward-facing conformation
Method: X-RAY DIFFRACTION / Resolution: 3.95 Å

Chemicals

ChemComp-ATP:
ADENOSINE-5'-TRIPHOSPHATE / ATP, energy-carrying molecule*YM

ChemComp-MG:
Unknown entry

ChemComp-RHQ:
RHODAMINE 6G

Source
  • bacillus subtilis (bacteria)
  • bacillus subtilis (strain 168) (bacteria)
KeywordsTRANSPORT PROTEIN / ABC transporter BmrA Multi-drug transporter / membrane protein / ABC transporter / multidrug resistance / BmrA ABC transporter complex with ATP-Mg multidrug resistance

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