8C6P

Fragment screening hit I bound to endothiapepsin

Summary for 8C6P

Entry DOI	10.2210/pdb8c6p/pdb
Descriptor	Endothiapepsin, 4-[(2-azanyl-4-methyl-1,3-thiazol-5-yl)methyl]benzenecarbonitrile, GLYCEROL, ... (4 entities in total)
Functional Keywords	fragment, complex, screening, protease, hydrolase
Biological source	Cryphonectria parasitica (chestnut blight fungus)
Total number of polymer chains	1
Total formula weight	43600.06
Authors	Wiese, J.N.,Buehrmann, M.,Mueller, M.P.,Rauh, D. (deposition date: 2023-01-12, release date: 2023-05-24)
Primary citation	Buhrmann, M.,Kallepu, S.,Warmuth, J.D.,Wiese, J.N.,Ehrt, C.,Vatheuer, H.,Hiller, W.,Seitz, C.,Levy, L.,Czodrowski, P.,Sievers, S.,Muller, M.P.,Rauh, D. Fragtory: Pharmacophore-Focused Design, Synthesis, and Evaluation of an sp 3 -Enriched Fragment Library. J.Med.Chem., 66:6297-6314, 2023 Cited by PubMed: 37130057 DOI: 10.1021/acs.jmedchem.3c00187 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.1 Å)

Structure validation