6YI7

Structure of cathepsin B1 from Schistosoma mansoni (SmCB1) in complex with an azanitrile inhibitor

Summary for 6YI7

Entry DOI	10.2210/pdb6yi7/pdb
Related	3QSD 3S3Q 3S3R 4I04 4I05 4I07 5OGQ 5OGR
Descriptor	Cathepsin B-like peptidase (C01 family), ACETATE ION, 1-[(2~{S})-1-[[iminomethyl(methyl)amino]-methyl-amino]-4-methyl-1-oxidanylidene-pentan-2-yl]-3-(phenylmethyl)urea, ... (4 entities in total)
Functional Keywords	cysteine protease, parasite, inhibitor, azanitrile, hydrolase
Biological source	Schistosoma mansoni
Total number of polymer chains	1
Total formula weight	28958.77
Authors	Jilkova, A.,Rezacova, P.,Pachl, P.,Fanfrlik, J.,Rubesova, P.,Guetschow, M.,Mares, M. (deposition date: 2020-04-01, release date: 2020-12-16, Last modification date: 2024-01-24)
Primary citation	Jilkova, A.,Horn, M.,Fanfrlik, J.,Kuppers, J.,Pachl, P.,Rezacova, P.,Lepsik, M.,Fajtova, P.,Rubesova, P.,Chanova, M.,Caffrey, C.R.,Gutschow, M.,Mares, M. Azanitrile Inhibitors of the SmCB1 Protease Target Are Lethal to Schistosoma mansoni : Structural and Mechanistic Insights into Chemotype Reactivity. Acs Infect Dis., 7:189-201, 2021 Cited by PubMed: 33301315 DOI: 10.1021/acsinfecdis.0c00644 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.29 Å)

Structure validation