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TitleDiscovery of Inhibitors of the Lipopolysaccharide Transporter MsbA: From a Screening Hit to Potent Wild-Type Gram-Negative Activity.
Journal, issue, pagesJ. Med. Chem., Vol. 65, Page 4085-4120, Year 2022
Publish dateSep 30, 2021 (structure data deposition date)
AuthorsVerma, V.A. / Wang, L. / Labadie, S.S. / Liang, J. / Sellers, B.D. / Wang, J. / Dong, L. / Wang, Q. / Zhang, S. / Xu, Z. ...Verma, V.A. / Wang, L. / Labadie, S.S. / Liang, J. / Sellers, B.D. / Wang, J. / Dong, L. / Wang, Q. / Zhang, S. / Xu, Z. / Zhang, Y. / Niu, Y. / Wang, X. / Wai, J. / Koehler, M.F.T. / Hu, H. / Alexander, M.K. / Nishiyama, M. / Miu, A. / Xu, Y. / Pang, J. / Katakam, A.K. / Reichelt, M. / Austin, C.D. / Ho, H. / Payandeh, J. / Koth, C.M.
External linksJ. Med. Chem. / PubMed:35184554
MethodsX-ray diffraction
Resolution2.978 Å
Structure data

PDB-7sel:
E. coli MsbA in complex with LPS and inhibitor G7090 (compound 3)
Method: X-RAY DIFFRACTION / Resolution: 2.978 Å

Chemicals

ChemComp-95X:
(2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid

ChemComp-KDL:
(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-[(2~{R},4~{R},5~{R},6~{R})-6-[(1~{R})-1,2-bis(oxidanyl)ethyl]-2-carboxy-2-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-5-[[(3~{R})-3-dodecanoyloxytetradecanoyl]amino]-6-[[(2~{R},3~{S},4~{R},5~{R},6~{R})-3-oxidanyl-5-[[(3~{R})-3-oxidanyltetradecanoyl]amino]-4-[(3~{R})-3-oxidanyltetradecanoyl]oxy-6-phosphonooxy-oxan-2-yl]methoxy]-3-phosphonooxy-4-[(3~{R})-3-tetradecanoyloxytetradecanoyl]oxy-oxan-2-yl]methoxy]-5-oxidanyl-oxan-4-yl]oxy-4,5-bis(oxidanyl)oxane-2-carboxylic acid

Source
  • escherichia coli (E. coli)
KeywordsTRANSLOCASE / MsbA / Lipid A / LPS / inhibitor / LIPID TRANSPORT

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