6EX8

Crystal Structure of Rhodesain in complex with a Macrolactam Inhibitor

Summary for 6EX8

Entry DOI	10.2210/pdb6ex8/pdb
Descriptor	Cysteine protease, (3~{S})-~{N}-[1-(aminomethyl)cyclopropyl]-19-chloranyl-5-oxidanylidene-9-(trifluoromethyl)-12,17-dioxa-4-azatricyclo[16.2.2.0^{6,11}]docosa-1(20),6(11),7,9,18,21-hexaene-3-carboxamide, 1,2-ETHANEDIOL, ... (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	48253.76
Authors	Dietzel, U.,Kisker, C. (deposition date: 2017-11-07, 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 Cited by PubMed: 29590750 DOI: 10.1021/acs.jmedchem.7b01869 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.6 Å)

Structure validation