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: 23735744 DOI: 10.1016/J.BMCL.2013.05.003 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.3 Å)

Structure validation