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Structure paper

TitlePyridylpiperazine-based allosteric inhibitors of RND-type multidrug efflux pumps.
Journal, issue, pagesNat Commun, Vol. 13, Page 115-115, Year 2022
Publish dateJun 12, 2021 (structure data deposition date)
AuthorsPle, C. / Tam, H.K. / Vieira Da Cruz, A. / Compagne, N. / Jimenez-Castellanos, J.C. / Muller, R.T. / Pradel, E. / Foong, W.E. / Malloci, G. / Ballee, A. ...Ple, C. / Tam, H.K. / Vieira Da Cruz, A. / Compagne, N. / Jimenez-Castellanos, J.C. / Muller, R.T. / Pradel, E. / Foong, W.E. / Malloci, G. / Ballee, A. / Kirchner, M.A. / Moshfegh, P. / Herledan, A. / Herrmann, A. / Deprez, B. / Willand, N. / Vargiu, A.V. / Pos, K.M. / Flipo, M. / Hartkoorn, R.C.
External linksNat Commun / PubMed:35013254
MethodsX-ray diffraction
Resolution2.45 - 2.8 Å
Structure data

PDB-7ouk:
BDM88855 inhibitor bound to the transmembrane domain of AcrB
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

PDB-7oul:
BDM88832 inhibitor bound to the transmembrane domain of AcrB-R971A
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-7oum:
BDM88855 inhibitor bound to the transmembrane domain of AcrB-R971A
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

Chemicals

ChemComp-LMT:
DODECYL-BETA-D-MALTOSIDE / detergent*YM

ChemComp-1K8:
3-chloranyl-2-piperazin-1-yl-quinoline

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-OCT:
N-OCTANE

ChemComp-C14:
TETRADECANE

ChemComp-GOL:
GLYCEROL

ChemComp-D10:
DECANE

ChemComp-DDR:
(2S)-3-hydroxypropane-1,2-diyl didecanoate

ChemComp-DDQ:
DECYLAMINE-N,N-DIMETHYL-N-OXIDE

ChemComp-SO4:
SULFATE ION

ChemComp-LPX:
(2S)-3-{[(R)-(2-aminoethoxy)(hydroxy)phosphoryl]oxy}-2-hydroxypropyl hexadecanoate

ChemComp-HOH:
WATER

ChemComp-1KE:
1-(3-chloranyl-5-iodanyl-pyridin-2-yl)piperazine

ChemComp-D12:
DODECANE

Source
  • escherichia coli (E. coli)
  • synthetic construct (others)
KeywordsTRANSPORT PROTEIN / Multidrug efflux pump / Membrane protein

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