4BFD
CRYSTAL STRUCTURE OF BACE-1 IN COMPLEX WITH CHEMICAL LIGAND
Summary for 4BFD
Entry DOI | 10.2210/pdb4bfd/pdb |
Related | 4BEK 4BEL 4BFB |
Descriptor | BETA-SECRETASE 1, N-[3-[(1S,3S,6S)-5-azanyl-3-methyl-4-azabicyclo[4.1.0]hept-4-en-3-yl]-4-fluoranyl-phenyl]-5-chloranyl-pyridine-2-carbox amide, SODIUM ION, ... (5 entities in total) |
Functional Keywords | hydrolase |
Biological source | HOMO SAPIENS (HUMAN) |
Total number of polymer chains | 1 |
Total formula weight | 46050.95 |
Authors | Banner, D.W.,Benz, J.,Stihle, M. (deposition date: 2013-03-18, release date: 2013-06-19, Last modification date: 2024-11-20) |
Primary citation | Woltering, T.J.,Wostl, W.,Hilpert, H.,Rogers-Evans, M.,Pinard, E.,Mayweg, A.,Gobel, M.,Banner, D.W.,Benz, J.,Travagli, M.,Pollastrini, M.,Marconi, G.,Gabellieri, E.,Guba, W.,Mauser, H.,Andreini, M.,Jacobsen, H.,Power, E.,Narquizian, R. Bace1 Inhibitors: A Head Group Scan on a Series of Amides. Bioorg.Med.Chem.Lett., 23:4239-, 2013 Cited by PubMed Abstract: A series of amides bearing a variety of amidine head groups was investigated as BACE1 inhibitors with respect to inhibitory activity in a BACE1 enzyme as well as a cell-based assay. Determination of their basicity as well as their properties as substrates of P-glycoprotein revealed that a 2-amino-1,3-oxazine head group would be a suitable starting point for further development of brain penetrating compounds for potential Alzheimer's disease treatment. PubMed: 23735744DOI: 10.1016/J.BMCL.2013.05.003 PDB entries with the same primary citation |
Experimental method | X-RAY DIFFRACTION (2.3 Å) |
Structure validation
Download full validation report