7SEL

E. coli MsbA in complex with LPS and inhibitor G7090 (compound 3)

Summary for 7SEL

• Entry DOI: 10.2210/pdb7sel/pdb
• Descriptor: ATP-dependent lipid A-core flippase, (2E)-3-{7-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-1-methylnaphthalen-2-yl}prop-2-enoic acid, (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 (3 entities in total)
• Functional Keywords: msba, lipid a, lps, inhibitor, lipid transport, translocase
• Biological source: Escherichia coli
• Total number of polymer chains: 2
• Total formula weight: 136124.37

Authors

Payandeh, J.,Koth, C.M.,Verma, V.A. (deposition date: 2021-09-30, release date: 2022-03-09, Last modification date: 2024-05-22)

• Primary citation: 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.; Discovery of Inhibitors of the Lipopolysaccharide Transporter MsbA: From a Screening Hit to Potent Wild-Type Gram-Negative Activity.; J.Med.Chem., 65:4085-4120, 2022; PubMed: 35184554; DOI: 10.1021/acs.jmedchem.1c01909

Experimental method

X-RAY DIFFRACTION (2.978 Å)