4GJ6

Crystal structure of renin in complex with NVP-AYZ832 (compound 6a)

Summary for 4GJ6

• Entry DOI: 10.2210/pdb4gj6/pdb
• Related: 4GJ5 4GJ7
• Descriptor: Renin, 2-acetamido-2-deoxy-beta-D-glucopyranose, N-{[(3S,4S)-4-benzylpyrrolidin-3-yl]methyl}-4-chloro-N-phenylaniline, ... (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: 76772.31

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; PubMed: 23425156; DOI: 10.1021/jm3017078

Experimental method

X-RAY DIFFRACTION (2.58 Å)