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Structure paper

TitleOptimization of LpxC Inhibitors for Antibacterial Activity and Cardiovascular Safety.
Journal, issue, pagesChemmedchem, Vol. 14, Page 1560-1572, Year 2019
Publish dateOct 4, 2018 (structure data deposition date)
AuthorsCohen, F. / Aggen, J.B. / Andrews, L.D. / Assar, Z. / Boggs, J. / Choi, T. / Dozzo, P. / Easterday, A.N. / Haglund, C.M. / Hildebrandt, D.J. ...Cohen, F. / Aggen, J.B. / Andrews, L.D. / Assar, Z. / Boggs, J. / Choi, T. / Dozzo, P. / Easterday, A.N. / Haglund, C.M. / Hildebrandt, D.J. / Holt, M.C. / Joly, K. / Jubb, A. / Kamal, Z. / Kane, T.R. / Konradi, A.W. / Krause, K.M. / Linsell, M.S. / Machajewski, T.D. / Miroshnikova, O. / Moser, H.E. / Nieto, V. / Phan, T. / Plato, C. / Serio, A.W. / Seroogy, J. / Shakhmin, A. / Stein, A.J. / Sun, A.D. / Sviridov, S. / Wang, Z. / Wlasichuk, K. / Yang, W. / Zhou, X. / Zhu, H. / Cirz, R.T.
External linksChemmedchem / PubMed:31283109
MethodsX-ray diffraction
Resolution1.844 - 2.2 Å
Structure data

PDB-6mo4:
Co-Crystal structure of P. aeruginosa LpxC-50067 complex
Method: X-RAY DIFFRACTION / Resolution: 1.844 Å

PDB-6mo5:
Co-Crystal structure of P. aeruginosa LpxC-50228 complex
Method: X-RAY DIFFRACTION / Resolution: 1.851 Å

PDB-6mod:
Co-Crystal structure of P. aeruginosa LpxC-50432 complex
Method: X-RAY DIFFRACTION / Resolution: 1.85 Å

PDB-6moo:
Co-Crystal structure of P. aeruginosa LpxC-achn975 complex
Method: X-RAY DIFFRACTION / Resolution: 2.2 Å

Chemicals

ChemComp-MG:
Unknown entry

ChemComp-JWM:
N-[(2R)-1-(hydroxyamino)-3-methyl-3-(methylsulfonyl)-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide

ChemComp-HOH:
WATER

ChemComp-JWP:
N-[(2S)-1-(hydroxyamino)-3-methyl-3-{[(oxetan-3-yl)methyl]sulfonyl}-1-oxobutan-2-yl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide

ChemComp-JWV:
N-[(1S)-2-(hydroxyamino)-1-(3-methoxy-1,1-dioxo-1lambda~6~-thietan-3-yl)-2-oxoethyl]-4-(6-hydroxyhexa-1,3-diyn-1-yl)benzamide

ChemComp-GOL:
GLYCEROL

ChemComp-ZN:
Unknown entry

ChemComp-A5F:
N-[(2S)-3-azanyl-3-methyl-1-(oxidanylamino)-1-oxidanylidene-butan-2-yl]-4-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]buta

Source
  • pseudomonas aeruginosa pao1 (bacteria)
  • pseudomonas aeruginosa (strain atcc 15692 / dsm 22644 / cip 104116 / jcm 14847 / lmg 12228 / 1c / prs 101 / pao1) (bacteria)
  • pseudomonas aeruginosa (bacteria)
KeywordsHYDROLASE/INHIBITOR / Hydrolase LpxC Pseudomonas aeruginosa / HYDROLASE / HYDROLASE-INHIBITOR complex

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