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).
Summary for 4W5C
Entry DOI | 10.2210/pdb4w5c/pdb |
Related | 3KKU 4PI3 4PI4 4W5B |
Descriptor | Cruzipain, N-(1H-benzimidazol-2-yl)-1,3-dimethyl-1H-pyrazole-4-carboxamide, N-(1H-benzimidazol-2-yl)-3-(4-fluorophenyl)-1H-pyrazole-4-carboxamide, ... (5 entities in total) |
Functional Keywords | cysteine protease, cruzain, fragments-based drug discovery, mutagenesis, spr, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
Biological source | Trypanosoma cruzi |
Total number of polymer chains | 5 |
Total formula weight | 115171.01 |
Authors | Tochowicz, A.,McKerrow, J.H.,Craik, C.S. (deposition date: 2014-08-17, release date: 2015-04-08, Last modification date: 2023-09-27) |
Primary citation | Tochowicz, A.,Lee, G.M.,Arkin, M.R.,Neitz, J.,McKerrow, J.,Craik, C.S. Applying Fragments Based- Drug Design to identify multiple binding modes on cysteine protease. To Be Published, |
Experimental method | X-RAY DIFFRACTION (3.27 Å) |
Structure validation
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