3I25

Potent Beta-Secretase 1 hydroxyethylene Inhibitor

Summary for 3I25

• Entry DOI: 10.2210/pdb3i25/pdb
• Descriptor: Beta-secretase 1, N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-(2-methoxyethoxy)-6-[[(2S)-3-methyl-1-oxo-1-(phenylmethylamino)butan-2-yl]amino]-6-oxo-hexan-2-yl]-5-(methyl-methylsulfonyl-amino)-N'-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (3 entities in total)
• Functional Keywords: bace, beta-secretase, inhibitor, aspartyl protease, protease, alternative splicing, disulfide bond, glycoprotein, hydrolase, membrane, polymorphism, transmembrane, zymogen
• Biological source: Homo sapiens (human)
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 3
• Total formula weight: 138876.27

Authors

Lindberg, J.D.,Borkakoti, N.,Nystrom, S. (deposition date: 2009-06-29, release date: 2010-06-02, Last modification date: 2023-11-01)

• Primary citation: Bjorklund, C.,Adolfsson, H.,Jansson, K.,Lindberg, J.,Vrang, L.,Hallberg, A.,Rosenquist, A.,Samuelsson, B.; Discovery of potent BACE-1 inhibitors containing a new hydroxyethylene (HE) scaffold: exploration of P1' alkoxy residues and an aminoethylene (AE) central core; Bioorg.Med.Chem., 18:1711-1723, 2010; PubMed: 20122837; DOI: 10.1016/j.bmc.2009.12.051

Experimental method

X-RAY DIFFRACTION (2.1 Å)