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Structure paper

TitleStructural basis of inhibition of Mycobacterium tuberculosis DprE1 by benzothiazinone inhibitors.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 109, Page 11354-11359, Year 2012
Publish dateMay 29, 2012 (structure data deposition date)
AuthorsBatt, S.M. / Jabeen, T. / Bhowruth, V. / Quill, L. / Lund, P.A. / Eggeling, L. / Alderwick, L.J. / Futterer, K. / Besra, G.S.
External linksProc. Natl. Acad. Sci. USA / PubMed:22733761
MethodsX-ray diffraction
Resolution2.035 - 2.6 Å
Structure data

PDB-4fdn:
Mycobacterium tuberculosis DprE1 in complex with CT325 - hexagonal crystal form
Method: X-RAY DIFFRACTION / Resolution: 2.4 Å

PDB-4fdo:
Mycobacterium tuberculosis DprE1 in complex with CT319
Method: X-RAY DIFFRACTION / Resolution: 2.403 Å

PDB-4fdp:
Mycobacterium tuberculosis DprE1 - monoclinic crystal form
Method: X-RAY DIFFRACTION / Resolution: 2.23 Å

PDB-4feh:
Mycobacterium tuberculosis DprE1 - hexagonal crystal form
Method: X-RAY DIFFRACTION / Resolution: 2.035 Å

PDB-4ff6:
Mycobacterium tuberculosis DprE1 in complex with CT325 - monoclinic crystal form
Method: X-RAY DIFFRACTION / Resolution: 2.6 Å

Chemicals

ChemComp-FAD:
FLAVIN-ADENINE DINUCLEOTIDE / FAD*YM

ChemComp-0T4:
3-(hydroxyamino)-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide

ChemComp-HOH:
WATER

ChemComp-0T5:
3-nitro-N-[(1R)-1-phenylethyl]-5-(trifluoromethyl)benzamide

ChemComp-IMD:
IMIDAZOLE

Source
  • mycobacterium tuberculosis (bacteria)
KeywordsOXIDOREDUCTASE/OXIDOREDUCTASE INHIBITOR / ALPHA+BETA / OXIDOREDUCTASE / decaprenylphosphoryl-beta-D-ribose / OXIDOREDUCTASE-OXIDOREDUCTASE INHIBITOR complex

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