6EXO

Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor

Summary for 6EXO

• Entry DOI: 10.2210/pdb6exo/pdb
• Descriptor: Cysteine protease, 1,2-ETHANEDIOL, (3~{S},14~{E})-19-chloranyl-~{N}-(1-cyanocyclopropyl)-5-oxidanylidene-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(21),6(11),7,9,14,18(22),19-heptaene-3-carboxamide, ... (4 entities in total)
• Functional Keywords: cysteine protease, papain-like protease, cathepsin l-like protease, endopeptidase, hydrolase
• Biological source: Trypanosoma brucei rhodesiense
• Total number of polymer chains: 2
• Total formula weight: 48169.74

Authors

Dietzel, U.,Kisker, C. (deposition date: 2017-11-08, release date: 2018-04-11, Last modification date: 2024-01-17)

• Primary citation: Giroud, M.,Dietzel, U.,Anselm, L.,Banner, D.,Kuglstatter, A.,Benz, J.,Blanc, J.B.,Gaufreteau, D.,Liu, H.,Lin, X.,Stich, A.,Kuhn, B.,Schuler, F.,Kaiser, M.,Brun, R.,Schirmeister, T.,Kisker, C.,Diederich, F.,Haap, W.; Repurposing a Library of Human Cathepsin L Ligands: Identification of Macrocyclic Lactams as Potent Rhodesain and Trypanosoma brucei Inhibitors.; J. Med. Chem., 61:3350-3369, 2018; PubMed: 29590750; DOI: 10.1021/acs.jmedchem.7b01869

Experimental method

X-RAY DIFFRACTION (1.9 Å)