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: 2024-11-06) |
| 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 Abstract: We describe here the identification of non-peptidic vinylsulfones that inhibit parasite cysteine proteases in vitro and inhibit the growth of Trypanosoma brucei brucei parasites in culture. A high resolution (1.75 A) co-crystal structure of 8a bound to cruzain reveals how the non-peptidic P2/P3 moiety in such analogs bind the S2 and S3 subsites of the protease, effectively recapitulating important binding interactions present in more traditional peptide-based protease inhibitors and natural substrates. PubMed: 19773167DOI: 10.1016/j.bmcl.2009.08.098 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.75 Å) |
Structure validation
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