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TitleDesign, Synthesis, and Evaluation of New 1 H -Benzo[ d ]imidazole Based PqsR Inhibitors as Adjuvant Therapy for Pseudomonas aeruginosa Infections.
Journal, issue, pagesJ. Med. Chem., Vol. 67, Page 1008-1023, Year 2024
Publish dateAug 9, 2023 (structure data deposition date)
AuthorsSoukarieh, F. / Mashabi, A. / Richardson, W. / Oton, E.V. / Romero, M. / Dubern, J.F. / Robertson, S.N. / Lucanto, S. / Markham-Lee, Z. / Sou, T. ...Soukarieh, F. / Mashabi, A. / Richardson, W. / Oton, E.V. / Romero, M. / Dubern, J.F. / Robertson, S.N. / Lucanto, S. / Markham-Lee, Z. / Sou, T. / Kukavica-Ibrulj, I. / Levesque, R.C. / Bergstrom, C.A.S. / Halliday, N. / Kellam, B. / Emsley, J. / Heeb, S. / Williams, P. / Stocks, M.J. / Camara, M.
External linksJ. Med. Chem. / PubMed:38170170
MethodsX-ray diffraction
Resolution2.8 - 2.9 Å
Structure data

PDB-8q5k:
PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2t : 2-(4-(3-((6-chloro-1-(2-methoxyethyl)-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile
Method: X-RAY DIFFRACTION / Resolution: 2.8 Å

PDB-8q5l:
PqsR coinducer binding domain of Pseudomonas aeruginosa with ligand 2f: 2-(4-(3-((6-chloro-1-isopropyl-1H-benzo[d]imidazol-2-yl)amino)-2-hydroxypropoxy)phenyl)acetonitrile
Method: X-RAY DIFFRACTION / Resolution: 2.9 Å

Chemicals

ChemComp-JTI:
2-[4-[(2~{S})-3-[[6-chloranyl-1-(2-methoxyethyl)benzimidazol-2-yl]amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-HOH:
WATER

ChemComp-JVO:
2-[4-[(2~{S})-3-[(6-chloranyl-1-propan-2-yl-benzimidazol-2-yl)amino]-2-oxidanyl-propoxy]phenyl]ethanenitrile

Source
  • pseudomonas aeruginosa ucbpp-pa14 (bacteria)
KeywordsTRANSCRIPTION / Transcriptional regulator

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