4N00

Discovery of 7-THP chromans: BACE1 inhibitors that reduce A-beta in the CNS

Summary for 4N00

• Entry DOI: 10.2210/pdb4n00/pdb
• Related: 4JP9
• Descriptor: Beta-secretase 1, NICKEL (II) ION, (4R,4a'S,10a'S)-2-amino-8'-(2-fluoropyridin-3-yl)-1-methyl-3',4',4a',10a'-tetrahydro-1'H-spiro[imidazole-4,10'-pyrano[4,3-b]chromen]-5(1H)-one, ... (4 entities in total)
• Functional Keywords: aspartyl 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: 1
• Total formula weight: 45886.20

Authors

Vigers, G.P.A.,Smith, D. (deposition date: 2013-09-30, release date: 2014-05-14, Last modification date: 2023-09-20)

• Primary citation: Thomas, A.A.,Hunt, K.W.,Volgraf, M.,Watts, R.J.,Liu, X.,Vigers, G.,Smith, D.,Sammond, D.,Tang, T.P.,Rhodes, S.P.,Metcalf, A.T.,Brown, K.D.,Otten, J.N.,Burkard, M.,Cox, A.A.,Do, M.K.,Dutcher, D.,Rana, S.,DeLisle, R.K.,Regal, K.,Wright, A.D.,Groneberg, R.,Scearce-Levie, K.,Siu, M.,Purkey, H.E.,Lyssikatos, J.P.,Gunawardana, I.W.; Discovery of 7-tetrahydropyran-2-yl chromans: beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) inhibitors that reduce amyloid beta-protein (A beta ) in the central nervous system.; J.Med.Chem., 57:878-902, 2014; PubMed: 24397738; DOI: 10.1021/jm401635n

Experimental method

X-RAY DIFFRACTION (1.8 Å)