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)