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Structure paper

TitleDiscovery of Allosteric and Selective Inhibitors of Inorganic Pyrophosphatase from Mycobacterium tuberculosis.
Journal, issue, pagesACS Chem. Biol., Vol. 11, Page 3084-3092, Year 2016
Publish dateJun 8, 2016 (structure data deposition date)
AuthorsPang, A.H. / Garzan, A. / Larsen, M.J. / McQuade, T.J. / Garneau-Tsodikova, S. / Tsodikov, O.V.
External linksACS Chem. Biol. / PubMed:27622287
MethodsX-ray diffraction
Resolution2.45 - 2.65 Å
Structure data

PDB-5kde:
Inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with inhibitor 1 and inorganic pyrophosphate
Method: X-RAY DIFFRACTION / Resolution: 2.65 Å

PDB-5kdf:
Inorganic pyrophosphatase from Mycobacterium tuberculosis in complex with inhibitor 6 and inorganic pyrophosphate
Method: X-RAY DIFFRACTION / Resolution: 2.45 Å

Chemicals

ChemComp-6RT:
2,4-bis(aziridin-1-yl)-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine

ChemComp-POP:
PYROPHOSPHATE 2-

ChemComp-HOH:
WATER

ChemComp-6RU:
~{N}2,~{N}2,~{N}4,~{N}4-tetramethyl-6-(1-phenylpyrrol-2-yl)-1,3,5-triazine-2,4-diamine

ChemComp-CA:
Unknown entry

Source
  • mycobacterium tuberculosis (strain atcc 25618 / h37rv) (bacteria)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / hydrolase / pyrophosphatase / drug target / HYDROLASE-HYDROLASE INHIBITOR complex

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