8CCU

Cathepsin B1 from Schistosoma mansoni in complex with gallinamide analog 1

This is a non-PDB format compatible entry.

Summary for 8CCU

• Entry DOI: 10.2210/pdb8ccu/pdb
• Related: 8CC2
• Descriptor: Cathepsin B-like peptidase (C01 family), [(2~{S})-1-[[(2~{S})-1-[[(2~{S})-5-[(2~{S})-3-methoxy-2-(2-methylpropyl)-5-oxidanylidene-2~{H}-pyrrol-1-yl]-5-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl]amino]-4-methyl-1-oxidanylidene-pentan-2-yl] (2~{S},3~{S})-2-(dimethylamino)-3-methyl-pentanoate, SODIUM ION, ... (4 entities in total)
• Functional Keywords: cysteine protease, cathepsin b, smcb1, schistosoma mansoni, protease inhibitor peptidomimetic, gallinamide a, hydrolase
• Biological source: Schistosoma mansoni
• Total number of polymer chains: 1
• Total formula weight: 29167.11

Authors

Rubesova, P.,Brynda, J.,Gerwick, W.H.,Mares, M. (deposition date: 2023-01-27, release date: 2024-02-07, Last modification date: 2024-08-07)

• Primary citation: Spiwokova, P.,Horn, M.,Fanfrlik, J.,Jilkova, A.,Fajtova, P.,Leontovyc, A.,Houstecka, R.,Bielikova, L.,Brynda, J.,Chanova, M.,Mertlikova-Kaiserova, H.,Caro-Diaz, E.J.E.,Almaliti, J.,El-Sakkary, N.,Gerwick, W.H.,Caffrey, C.R.,Mares, M.; Nature-Inspired Gallinamides Are Potent Antischistosomal Agents: Inhibition of the Cathepsin B1 Protease Target and Binding Mode Analysis.; Acs Infect Dis., 10:1935-1948, 2024; PubMed: 38757505; DOI: 10.1021/acsinfecdis.3c00589

Experimental method

X-RAY DIFFRACTION (1.6 Å)