5LWR

Endothiapepsin in complex with a derivative of fragment 177

Summary for 5LWR

Entry DOI	10.2210/pdb5lwr/pdb
Descriptor	Endothiapepsin, 4-[12-[(1-chloranyl-5,6,7-trimethyl-pyrrolo[3,4-d]pyridazin-3-ium-3-yl)methyl]-10,11-dimethyl-3,4,6,7,11-pentazatricyclo[7.3.0.0^{2,6}]dodeca-1(12),2,4,7,9-pentaen-5-yl]-1,2,5-trimethyl-pyrrole-3-carbaldehyde, GLYCEROL, ... (7 entities in total)
Functional Keywords	fragment screening, aspartic protease, inhibition, reactivity, hydrolase
Biological source	Cryphonectria parasitica (Chestnut blight fungus)
Total number of polymer chains	1
Total formula weight	35052.71
Authors	Ehrmann, F.R.,Schiebel, J.,Heine, A.,Klebe, G. (deposition date: 2016-09-19, release date: 2017-08-09, Last modification date: 2024-01-17)
Primary citation	Cramer, J.,Schiebel, J.,Wulsdorf, T.,Grohe, K.,Najbauer, E.E.,Ehrmann, F.R.,Radeva, N.,Zitzer, N.,Linne, U.,Linser, R.,Heine, A.,Klebe, G. A False-Positive Screening Hit in Fragment-Based Lead Discovery: Watch out for the Red Herring. Angew. Chem. Int. Ed. Engl., 56:1908-1913, 2017 Cited by PubMed: 28097765 DOI: 10.1002/anie.201609824 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.249 Å)

Structure validation