3IUT

The Crystal Structure of Cruzain in Complex with a Tetrafluorophenoxymethyl Ketone Inhibitor

Summary for 3IUT

Entry DOI	10.2210/pdb3iut/pdb
Descriptor	Cruzipain, (3S)-3-(4-{(1S)-1,2-dimethyl-1-[(quinolin-6-ylmethyl)amino]propyl}-1H-1,2,3-triazol-1-yl)heptan-2-one, 1,2-ETHANEDIOL, ... (4 entities in total)
Functional Keywords	mature domain, papain family cysteine protease, autocatalytic cleavage, disulfide bond, glycoprotein, hydrolase, protease, thiol protease, zymogen
Biological source	Trypanosoma cruzi
Total number of polymer chains	1
Total formula weight	24153.81
Authors	Kerr, I.D.,Debnath, M.,Brinen, L.S. (deposition date: 2009-08-31, release date: 2010-03-02, Last modification date: 2023-09-06)
Primary citation	Brak, K.,Kerr, I.D.,Barrett, K.T.,Fuchi, N.,Debnath, M.,Ang, K.,Engel, J.C.,McKerrow, J.H.,Doyle, P.S.,Brinen, L.S.,Ellman, J.A. Nonpeptidic tetrafluorophenoxymethyl ketone cruzain inhibitors as promising new leads for chagas disease chemotherapy. J.Med.Chem., 53:1763-1773, 2010 Cited by PubMed: 20088534 DOI: 10.1021/jm901633v PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.2 Å)

Structure validation