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TitleNon-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay.
Journal, issue, pagesPlos Negl Trop Dis, Vol. 7, Page e2370-e2370, Year 2013
Publish dateMay 7, 2013 (structure data deposition date)
AuthorsWiggers, H.J. / Rocha, J.R. / Fernandes, W.B. / Sesti-Costa, R. / Carneiro, Z.A. / Cheleski, J. / da Silva, A.B. / Juliano, L. / Cezari, M.H. / Silva, J.S. ...Wiggers, H.J. / Rocha, J.R. / Fernandes, W.B. / Sesti-Costa, R. / Carneiro, Z.A. / Cheleski, J. / da Silva, A.B. / Juliano, L. / Cezari, M.H. / Silva, J.S. / McKerrow, J.H. / Montanari, C.A.
External linksPlos Negl Trop Dis / PubMed:23991231
MethodsX-ray diffraction
Resolution2.62 Å
Structure data

PDB-4klb:
Crystal Structure of Cruzain in complex with the non-covalent inhibitor Nequimed176
Method: X-RAY DIFFRACTION / Resolution: 2.62 Å

Chemicals

ChemComp-1RV:
2-{[(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]amino}thiophene-3-carboxamide

ChemComp-HOH:
WATER

Source
  • trypanosoma cruzi (eukaryote)
KeywordsHYDROLASE/HYDROLASE INHIBITOR / Hydrolase / Protease / Thiol protease / HYDROLASE-HYDROLASE INHIBITOR complex

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