4K8S
Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity
Summary for 4K8S
Entry DOI | 10.2210/pdb4k8s/pdb |
Related | 4K9H 4KE0 4KE1 |
Descriptor | Beta-secretase 1, (3S)-3-[(1R)-2-{[(4S)-6-ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-4-azabicyclo[11.3.1]heptadeca-1(17),13,15-trien-5-one (2 entities in total) |
Functional Keywords | protease, hydrolase-hydrolase inhibitor complex, hydrolase/hydrolase inhibitor |
Biological source | Homo sapiens (human) |
Cellular location | Membrane; Single-pass type I membrane protein: P56817 |
Total number of polymer chains | 3 |
Total formula weight | 131281.37 |
Authors | Jordan, S.R. (deposition date: 2013-04-18, release date: 2013-07-10, Last modification date: 2017-11-15) |
Primary citation | Pennington, L.D.,Whittington, D.A.,Bartberger, M.D.,Jordan, S.R.,Monenschein, H.,Nguyen, T.T.,Yang, B.H.,Xue, Q.M.,Vounatsos, F.,Wahl, R.C.,Chen, K.,Wood, S.,Citron, M.,Patel, V.F.,Hitchcock, S.A.,Zhong, W. Hydroxyethylamine-based inhibitors of BACE1: P1-P3 macrocyclization can improve potency, selectivity, and cell activity. Bioorg.Med.Chem.Lett., 23:4459-4464, 2013 Cited by PubMed: 23769639DOI: 10.1016/j.bmcl.2013.05.028 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.39 Å) |
Structure validation
Download full validation report