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TitleTime-Dependent Diaryl Ether Inhibitors of InhA: Structure-Activity Relationship Studies of Enzyme Inhibition, Antibacterial Activity, and in vivo Efficacy.
Journal, issue, pagesChemmedchem, Vol. 9, Page 776-791, Year 2014
Publish dateJan 20, 2014 (structure data deposition date)
AuthorsPan, P. / Knudson, S.E. / Bommineni, G.R. / Li, H.J. / Lai, C.T. / Liu, N. / Garcia-Diaz, M. / Simmerling, C. / Patil, S.S. / Slayden, R.A. / Tonge, P.J.
External linksChemmedchem / PubMed:24616444
MethodsX-ray diffraction
Resolution1.848 Å
Structure data

PDB-4oim:
Crystal structure of Mycobacterium tuberculosis InhA in complex with inhibitor PT119 in 2.4 M acetate
Method: X-RAY DIFFRACTION / Resolution: 1.848 Å

Chemicals

ChemComp-NAD:
NICOTINAMIDE-ADENINE-DINUCLEOTIDE / NAD*YM

ChemComp-JUS:
2-(2-CYANOPHENOXY)-5-HEXYLPHENOL

ChemComp-ACT:
ACETATE ION

ChemComp-HOH:
WATER

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / Inhibition / High-concentration acetate / slow-onset inhibition / substrate binding loop conformational heterogeneity / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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