5SAM
Endothiapepsin in complex with compound FU5-3
Summary for 5SAM
Entry DOI | 10.2210/pdb5sam/pdb |
Group deposition | Endothiapepsin with Frag4Lead follow-up compounds (G_1002201) |
Descriptor | Endothiapepsin, GLYCEROL, 3-amino-1H-isoindol-1-one, ... (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 | 44067.68 |
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: 34473087DOI: 10.1107/S2059798321008196 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.2 Å) |
Structure validation
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