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TitleDesigned mono- and di-covalent inhibitors trap modeled functional motions for Trypanosoma cruzi proline racemase in crystallography.
Journal, issue, pagesPLoS Negl Trop Dis, Vol. 12, Page e0006853-e0006853, Year 2018
Publish dateSep 3, 2018 (structure data deposition date)
AuthorsAmaral, P.A. / Autheman, D. / de Melo, G.D. / Gouault, N. / Cupif, J.F. / Goyard, S. / Dutra, P. / Coatnoan, N. / Cosson, A. / Monet, D. ...Amaral, P.A. / Autheman, D. / de Melo, G.D. / Gouault, N. / Cupif, J.F. / Goyard, S. / Dutra, P. / Coatnoan, N. / Cosson, A. / Monet, D. / Saul, F. / Haouz, A. / Uriac, P. / Blondel, A. / Minoprio, P.
External linksPLoS Negl Trop Dis / PubMed:30372428
MethodsX-ray diffraction
Resolution1.7 - 2 Å
Structure data

PDB-6hje:
Trypanosoma cruzi proline racemase in complex with inhibitor NG-P27
Method: X-RAY DIFFRACTION / Resolution: 2 Å

PDB-6hjf:
Trypanosoma cruzi proline racemase in complex with inhibitor BrOxoPA
Method: X-RAY DIFFRACTION / Resolution: 1.7 Å

PDB-6hjg:
Trypanosoma cruzi proline racemase in complex with inhibitor OxoPA
Method: X-RAY DIFFRACTION / Resolution: 1.9 Å

Chemicals

ChemComp-PO4:
PHOSPHATE ION

ChemComp-7N0:
2-[(1~{S})-2-oxidanylidenecyclopentyl]ethanoic acid

ChemComp-HOH:
WATER

ChemComp-SHF:
LAEVULINIC ACID

Source
  • trypanosoma cruzi (strain cl brener) (eukaryote)
KeywordsISOMERASE / Proline Racemase / Drug Design / Michael Reaction / SUICIDE SUBSTRATE

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