5LWU

Structure resulting from an endothiapepsin crystal soaked with a dimeric derivative of fragment 177

Summary for 5LWU

Entry DOI	10.2210/pdb5lwu/pdb
Descriptor	Endothiapepsin, DIMETHYL SULFOXIDE, trifluoroacetic acid, ... (6 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	34500.44
Authors	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 (1.109 Å)

Structure validation