3EXO

Crystal structure of BACE1 bound to inhibitor

Summary for 3EXO

• Entry DOI: 10.2210/pdb3exo/pdb
• Descriptor: Beta-secretase 1, SULFATE ION, GLYCEROL, ... (5 entities in total)
• Functional Keywords: beta secretase, bace 1, aspartyl protease, glycoprotein, hydrolase, membrane, protease, transmembrane, zymogen
• Biological source: Homo sapiens (Human)
• Cellular location: Membrane; Single-pass type I membrane protein: P56817
• Total number of polymer chains: 1
• Total formula weight: 46729.34

Authors

Allison, T.J. (deposition date: 2008-10-16, release date: 2009-02-03, Last modification date: 2024-10-09)

Primary citation

Steele, T.G.,Hills, I.D.,Nomland, A.A.,de Leon, P.,Allison, T.,McGaughey, G.,Colussi, D.,Tugusheva, K.,Haugabook, S.J.,Espeseth, A.S.,Zuck, P.,Graham, S.L.,Stachel, S.J.
Identification of a small molecule beta-secretase inhibitor that binds without catalytic aspartate engagement.
Bioorg.Med.Chem.Lett., 19:17-20, 2009

PubMed Abstract: A small molecule inhibitor of beta-secretase with a unique binding mode has been developed. Crystallographic determination of the enzyme-inhibitor complex shows the catalytic aspartate residues in the active site are not engaged in inhibitor binding. This unprecedented binding mode in the field of aspartyl protease inhibition is described.

PubMed: 19036583
DOI: 10.1016/j.bmcl.2008.11.027

Experimental method

X-RAY DIFFRACTION (2.1 Å)