8Q4B

Endothiapepsin in complex with ligand (3R,5R)-3-(2-((methyl(prop-2-yn-1-yl)amino)methyl)thiazol-4-yl)-5-(3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl)pyrrolidin-3-ol (CBWS-SE-163.1)

Summary for 8Q4B

• Entry DOI: 10.2210/pdb8q4b/pdb
• Descriptor: Endothiapepsin, (3~{R},5~{R})-3-[2-[[ethynyl(methyl)amino]methyl]-1,3-thiazol-4-yl]-5-[3-(2-nitrophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-3-ol, (4S)-2-METHYL-2,4-PENTANEDIOL, ... (7 entities in total)
• Functional Keywords: endothiapepsin, ligand complex, hydrolase
• Biological source: Cryphonectria parasitica (chestnut blight fungus)
• Total number of polymer chains: 1
• Total formula weight: 34935.26

Authors

Mueller, J.M.,Eckelt, S.,Klebe, G.,Glinca, S. (deposition date: 2023-08-05, release date: 2024-08-14, Last modification date: 2024-11-20)

• Primary citation: Mueller, J.M.; Crystal structures of Endothiapepsin with ligands derived from merged fragment hits; To Be Published,

Experimental method

X-RAY DIFFRACTION (1.28 Å)