3HD3

High resolution crystal structure of cruzain bound to the vinyl sulfone inhibitor SMDC-256047

Summary for 3HD3

Entry DOI	10.2210/pdb3hd3/pdb
Descriptor	Cruzipain, (1R,2R)-2-[(4-chlorophenyl)carbonyl]-N-{(1S)-1-[2-(phenylsulfonyl)ethyl]pentyl}cyclohexanecarboxamide, 1,2-ETHANEDIOL, ... (7 entities in total)
Functional Keywords	cysteine protease, autocatalytic cleavage, disulfide bond, glycoprotein, hydrolase, protease, thiol protease, zymogen
Biological source	Trypanosoma cruzi
Total number of polymer chains	2
Total formula weight	46824.88
Authors	Kerr, I.D.,Debnath, M.,Brinen, L.S. (deposition date: 2009-05-06, release date: 2009-10-06, Last modification date: 2021-10-13)
Primary citation	Bryant, C.,Kerr, I.D.,Debnath, M.,Ang, K.K.,Ratnam, J.,Ferreira, R.S.,Jaishankar, P.,Zhao, D.,Arkin, M.R.,McKerrow, J.H.,Brinen, L.S.,Renslo, A.R. Novel non-peptidic vinylsulfones targeting the S2 and S3 subsites of parasite cysteine proteases. Bioorg.Med.Chem.Lett., 19:6218-6221, 2009 Cited by PubMed: 19773167 DOI: 10.1016/j.bmcl.2009.08.098 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.75 Å)

Structure validation