3PSY
Endothiapepsin in complex with an inhibitor based on the Gewald reaction
Summary for 3PSY
Entry DOI | 10.2210/pdb3psy/pdb |
Descriptor | Endothiapepsin, N-benzyl-2-({N-[2-(1H-indol-3-yl)ethyl]glycyl}amino)-4-phenylthiophene-3-carboxamide, DIMETHYL SULFOXIDE, ... (7 entities in total) |
Functional Keywords | hydrolase, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
Biological source | Cryphonectria parasitica (Chesnut blight fungus) |
Total number of polymer chains | 1 |
Total formula weight | 34925.22 |
Authors | Koester, H.,Heine, A.,Klebe, G. (deposition date: 2010-12-02, release date: 2011-12-07, Last modification date: 2023-11-01) |
Primary citation | Kuhnert, M.,Koster, H.,Bartholomaus, R.,Park, A.Y.,Shahim, A.,Heine, A.,Steuber, H.,Klebe, G.,Diederich, W.E. Tracing binding modes in hit-to-lead optimization: chameleon-like poses of aspartic protease inhibitors. Angew.Chem.Int.Ed.Engl., 54:2849-2853, 2015 Cited by PubMed: 25630461DOI: 10.1002/anie.201411206 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (1.43 Å) |
Structure validation
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