5SAP

Endothiapepsin in complex with compound FU58-2

Summary for 5SAP

Entry DOI	10.2210/pdb5sap/pdb
Group deposition	Endothiapepsin with Frag4Lead follow-up compounds (G_1002201)
Descriptor	Endothiapepsin, (8S)-5-(2-aminopyrimidin-4-yl)-N-[2-(dimethylamino)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide, 1,2-ETHANEDIOL, ... (5 entities in total)
Functional Keywords	frag4lead, fragment screening, hydrolase, inhibition, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor
Biological source	Cryphonectria parasitica (Chestnut blight fungus)
Total number of polymer chains	1
Total formula weight	43917.38
Authors	Wollenhaupt, J.,Metz, A.,Messini, N.,Barthel, T.,Klebe, G.,Weiss, M.S. (deposition date: 2021-05-28, release date: 2021-09-01, Last modification date: 2021-09-29)
Primary citation	Metz, A.,Wollenhaupt, J.,Glockner, S.,Messini, N.,Huber, S.,Barthel, T.,Merabet, A.,Gerber, H.D.,Heine, A.,Klebe, G.,Weiss, M.S. Frag4Lead: growing crystallographic fragment hits by catalog using fragment-guided template docking. Acta Crystallogr D Struct Biol, 77:1168-1182, 2021 Cited by PubMed: 34473087 DOI: 10.1107/S2059798321008196 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (1.04 Å)

Structure validation