3PWW
Endothiapepsin in complex with saquinavir
Summary for 3PWW
| Entry DOI | 10.2210/pdb3pww/pdb |
| Related | 3PRS |
| Related PRD ID | PRD_000454 |
| Descriptor | Endothiapepsin, (2S)-N-[(2S,3R)-4-[(2S,3S,4aS,8aS)-3-(tert-butylcarbamoyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-hydroxy-1 -phenyl-butan-2-yl]-2-(quinolin-2-ylcarbonylamino)butanediamide, GLYCEROL, ... (4 entities in total) |
| Functional Keywords | hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
| Biological source | Cryphonectria parasitica (Chesnut blight fungus) |
| Total number of polymer chains | 1 |
| Total formula weight | 34576.79 |
| Authors | Koester, H.,Heine, A.,Klebe, G. (deposition date: 2010-12-09, release date: 2011-12-14, Last modification date: 2023-09-13) |
| Primary citation | Behnen, J.,Koster, H.,Neudert, G.,Craan, T.,Heine, A.,Klebe, G. Experimental and computational active site mapping as a starting point to fragment-based lead discovery. Chemmedchem, 7:248-261, 2012 Cited by PubMed: 22213702DOI: 10.1002/cmdc.201100490 PDB entries with the same primary citation |
| Experimental method | X-RAY DIFFRACTION (1.22 Å) |
Structure validation
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