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Structure paper

TitleSelective small molecule inhibitor of the Mycobacterium tuberculosis fumarate hydratase reveals an allosteric regulatory site.
Journal, issue, pagesProc. Natl. Acad. Sci. USA, Vol. 113, Page 7503-7508, Year 2016
Publish dateDec 9, 2015 (structure data deposition date)
AuthorsKasbekar, M. / Fischer, G. / Mott, B.T. / Yasgar, A. / Hyvonen, M. / Boshoff, H.I. / Abell, C. / Barry, C.E. / Thomas, C.J.
External linksProc. Natl. Acad. Sci. USA / PubMed:27325754
MethodsX-ray diffraction
Resolution1.859 - 1.998 Å
Structure data

PDB-5f91:
Fumarate hydratase of Mycobacterium tuberculosis in complex with formate and allosteric modulator (N-(5-(azepan-1-ylsulfonyl)-2-methoxyphenyl)-2-(4-oxo-3,4-dihydrophthalazin-1-yl)acetamide)
Method: X-RAY DIFFRACTION / Resolution: 1.998 Å

PDB-5f92:
Fumarate hydratase of Mycobacterium tuberculosis in complex with formate
Method: X-RAY DIFFRACTION / Resolution: 1.859 Å

Chemicals

ChemComp-5WJ:
~{N}-[5-(azepan-1-ylsulfonyl)-2-methoxy-phenyl]-2-(4-oxidanylidene-3~{H}-phthalazin-1-yl)ethanamide

ChemComp-CL:
Unknown entry

ChemComp-FMT:
FORMIC ACID

ChemComp-HOH:
WATER

ChemComp-PG4:
TETRAETHYLENE GLYCOL / precipitant*YM

Source
  • mycobacterium tuberculosis (strain cdc 1551 / oshkosh) (bacteria)
KeywordsLYASE/LYASE INHIBITOR / allostery / inhibitor / hydratase / metabolism / tuberculosis / modulation / LYASE-LYASE INHIBITOR complex / LYASE

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