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TitleNovel non-peptidic vinylsulfones targeting the S2 and S3 subsites of parasite cysteine proteases.
Journal, issue, pagesBioorg. Med. Chem. Lett., Vol. 19, Page 6218-6221, Year 2009
Publish dateMay 6, 2009 (structure data deposition date)
AuthorsBryant, C. / Kerr, I.D. / Debnath, M. / Ang, K.K. / Ratnam, J. / Ferreira, R.S. / Jaishankar, P. / Zhao, D. / Arkin, M.R. / McKerrow, J.H. ...Bryant, C. / Kerr, I.D. / Debnath, M. / Ang, K.K. / Ratnam, J. / Ferreira, R.S. / Jaishankar, P. / Zhao, D. / Arkin, M.R. / McKerrow, J.H. / Brinen, L.S. / Renslo, A.R.
External linksBioorg. Med. Chem. Lett. / PubMed:19773167
MethodsX-ray diffraction
Resolution1.75 Å
Structure data

PDB-3hd3:
High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047
Method: X-RAY DIFFRACTION / Resolution: 1.75 Å

Chemicals

ChemComp-25B:
(1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-EOH:
ETHANOL

ChemComp-PEG:
DI(HYDROXYETHYL)ETHER

ChemComp-SO4:
SULFATE ION

ChemComp-HOH:
WATER

Source
  • trypanosoma cruzi (eukaryote)
KeywordsHYDROLASE / cysteine protease / Autocatalytic cleavage / Disulfide bond / Glycoprotein / Protease / Thiol protease / Zymogen

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