4GJ7
Crystal structure of renin in complex with NVP-BCA079 (compound 12a)
Summary for 4GJ7
Entry DOI | 10.2210/pdb4gj7/pdb |
Related | 4GJ5 4GJ6 |
Descriptor | Renin, 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-methoxy-3-(3-methoxypropoxy)-N-(propan-2-yl)benzamide, ... (5 entities in total) |
Functional Keywords | renin inhibitor, pharmacophore search, trans-3, 4-disubstituted pyrrolidine, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
Biological source | Homo sapiens (human) |
Cellular location | Secreted: P00797 |
Total number of polymer chains | 2 |
Total formula weight | 75981.70 |
Authors | Ostermann, N.,Zink, F.,Kroemer, M. (deposition date: 2012-08-09, release date: 2013-03-06, Last modification date: 2023-09-13) |
Primary citation | Lorthiois, E.,Breitenstein, W.,Cumin, F.,Ehrhardt, C.,Francotte, E.,Jacoby, E.,Ostermann, N.,Sellner, H.,Kosaka, T.,Webb, R.L.,Rigel, D.F.,Hassiepen, U.,Richert, P.,Wagner, T.,Maibaum, J. The Discovery of Novel Potent trans-3,4-Disubstituted Pyrrolidine Inhibitors of the Human Aspartic Protease Renin from in Silico Three-Dimensional (3D) Pharmacophore Searches. J.Med.Chem., 56:2207-2217, 2013 Cited by PubMed: 23425156DOI: 10.1021/jm3017078 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.8 Å) |
Structure validation
Download full validation report