5CLM

1,4-Oxazine BACE1 inhibitors

Summary for 5CLM

Entry DOI	10.2210/pdb5clm/pdb
Descriptor	Beta-secretase 1, N-{3-[(3R)-5-amino-3-methyl-3,6-dihydro-2H-1,4-oxazin-3-yl]phenyl}-5-chloropyridine-2-carboxamide, IODIDE ION, ... (5 entities in total)
Functional Keywords	bace1 protease inhibitor, orally bioavailable, brain penetrant, proteros biostructures gmbh, hydrolase
Biological source	Homo sapiens (Human)
Cellular location	Membrane; Single-pass type I membrane protein: P56817
Total number of polymer chains	1
Total formula weight	45389.01
Authors	Rombouts, F.,Tresadern, G.,Delgado, O.,Martinez Lamenca, C.,Van Gool, M.,Garcia-Molina, A.,Alonso De Diego, S.,Oehlrich, D.,Prokopcova, H.,Alonso, J.M.,Austin, N.,Borghys, H.,Van Brandt, S.,Surkyn, M.,De Cleyn, M.,Vos, A.,Alexander, R.,MacDonald, G.,Moechars, D.,Trabanco, A.,Gijsen, H. (deposition date: 2015-07-16, release date: 2015-09-30, Last modification date: 2015-11-04)
Primary citation	Rombouts, F.J.,Tresadern, G.,Delgado, O.,Martinez-Lamenca, C.,Van Gool, M.,Garcia-Molina, A.,Alonso de Diego, S.A.,Oehlrich, D.,Prokopcova, H.,Alonso, J.M.,Austin, N.,Borghys, H.,Van Brandt, S.,Surkyn, M.,De Cleyn, M.,Vos, A.,Alexander, R.,Macdonald, G.,Moechars, D.,Gijsen, H.,Trabanco, A.A. 1,4-Oxazine beta-Secretase 1 (BACE1) Inhibitors: From Hit Generation to Orally Bioavailable Brain Penetrant Leads. J.Med.Chem., 58:8216-8235, 2015 Cited by PubMed: 26378740 DOI: 10.1021/acs.jmedchem.5b01101 PDB entries with the same primary citation
Experimental method	X-RAY DIFFRACTION (2.61 Å)

Structure validation