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TitleSynthesis and Evaluation of Oxyguanidine Analogues of the Cysteine Protease Inhibitor WRR-483 against Cruzain.
Journal, issue, pagesAcs Med. Chem. Lett., Vol. 7, Page 77-82, Year 2016
Publish dateMay 8, 2014 (structure data deposition date)
AuthorsJones, B.D. / Tochowicz, A. / Tang, Y. / Cameron, M.D. / McCall, L.I. / Hirata, K. / Siqueira-Neto, J.L. / Reed, S.L. / McKerrow, J.H. / Roush, W.R.
External linksAcs Med. Chem. Lett. / PubMed:26819670
MethodsX-ray diffraction
Resolution1.27 - 2.508 Å
Structure data

PDB-4pi3:
Crystal structure analysis of cruzain bound to vinyl sulfone analog of WRR-483 (WRR-666)
Method: X-RAY DIFFRACTION / Resolution: 1.27 Å

PDB-4xui:
Crystal structure analysis of cruzain bound to the no-covalent analog of WRR-483 (WRR-669)
Method: X-RAY DIFFRACTION / Resolution: 2.508 Å

Chemicals

ChemComp-2V5:
N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(phenylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide

ChemComp-HOH:
WATER

ChemComp-2VC:
N-[(2S)-5-(carbamimidamidooxy)-1-oxo-1-{[(1E,3S)-5-phenyl-1-(pyrimidin-2-ylsulfonyl)pent-1-en-3-yl]amino}pentan-2-yl]-4-methylpiperazine-1-carboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

Source
  • trypanosoma cruzi (eukaryote)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / cystein protease / cruzain / Chagas Disease / covalent inhibitor / vinyl sulfone derivative / analoge of WRR-483 / HYDROLASE-HYDROLASE INHIBITOR complex / cysteine protease / covalent reversible inhibitor / Trypanosoma cruzi / vinyl sulfone analog

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