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Structure paper

TitleApplying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease.
Journal, issue, pagesTo Be Published
Publish dateAug 17, 2014 (structure data deposition date)
AuthorsTochowicz, A. / Lee, G.M. / Arkin, M.R. / Neitz, J. / McKerrow, J.H. / Craik, C.S.
External linksSearch PubMed
MethodsX-ray diffraction
Resolution2.701 - 3.27 Å
Structure data

PDB-4w5b:
Crystal structure analysis of cruzain with Fragment 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide)
Method: X-RAY DIFFRACTION / Resolution: 2.701 Å

PDB-4w5c:
Crystal structure analysis of cruzain with three Fragments: 1 (N-(1H-benzimidazol-2-yl)-1,3-dimethyl-pyrazole-4-carboxamide), 6 (2-amino-4,6-difluorobenzothiazole) and 9 (N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide).
Method: X-RAY DIFFRACTION / Resolution: 3.27 Å

Chemicals

ChemComp-3H5:
N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide

ChemComp-HOH:
WATER

ChemComp-3H6:
N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide

ChemComp-3H7:
4,6-difluoro-1,3-benzothiazol-2-amine

Source
  • trypanosoma cruzi (eukaryote)
KeywordsHYDROLASE/HYDROLASE Inhibitor / Cysteine protease / cruzain / fragments-based drug discovery / mutagenesis / SPR / HYDROLASE-HYDROLASE Inhibitor complex

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