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TitleComplementarity between a docking and a high-throughput screen in discovering new cruzain inhibitors.
Journal, issue, pagesJ. Med. Chem., Vol. 53, Page 4891-4905, Year 2010
Publish dateNov 6, 2009 (structure data deposition date)
AuthorsFerreira, R.S. / Simeonov, A. / Jadhav, A. / Eidam, O. / Mott, B.T. / Keiser, M.J. / McKerrow, J.H. / Maloney, D.J. / Irwin, J.J. / Shoichet, B.K.
External linksJ. Med. Chem. / PubMed:20540517
MethodsX-ray diffraction
Resolution1.28 Å
Structure data

PDB-3kku:
Cruzain in complex with a non-covalent ligand
Method: X-RAY DIFFRACTION / Resolution: 1.28 Å

Chemicals

ChemComp-B95:
N-[2-(1H-benzimidazol-2-yl)ethyl]-2-(2-bromophenoxy)acetamide

ChemComp-EDO:
1,2-ETHANEDIOL

ChemComp-Z22:
S-methyl methanesulfonothioate

ChemComp-HOH:
WATER

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

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