2IQG

Crystal Structure of Hydroxyethyl Secondary Amine-based Peptidomimetic Inhibitor of Human Beta-Secretase (BACE)

Summary for 2IQG

• Entry DOI: 10.2210/pdb2iqg/pdb
• Descriptor: Beta-secretase 1, N'-{(1S,2R)-1-(3,5-DIFLUOROBENZYL)-2-HYDROXY-3-[(3-IODOBENZYL)AMINO]PROPYL}-5-METHYL-N,N-DIPROPYLISOPHTHALAMIDE (3 entities in total)
• Functional Keywords: protein-inhibitor complex, 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: 46122.68

Authors

Benson, T.E.,Woods, D.D.,Prince, D.B.,Tomasselli, A.G.,Emmons, T.L. (deposition date: 2006-10-13, release date: 2007-02-27, Last modification date: 2024-10-16)

Primary citation

Maillard, M.C.,Hom, R.K.,Benson, T.E.,Moon, J.B.,Mamo, S.,Bienkowski, M.,Tomasselli, A.G.,Woods, D.D.,Prince, D.B.,Paddock, D.J.,Emmons, T.L.,Tucker, J.A.,Dappen, M.S.,Brogley, L.,Thorsett, E.D.,Jewett, N.,Sinha, S.,John, V.
Design, Synthesis, and Crystal Structure of Hydroxyethyl Secondary Amine-Based Peptidomimetic Inhibitors of Human beta-Secretase.
J.Med.Chem., 50:776-781, 2007

PubMed Abstract: The design and synthesis of a novel series of potent and cell permeable peptidomimetic inhibitors of the human beta-secretase (BACE) are described. These inhibitors feature a hydroxyethyl secondary amine isostere and a novel aromatic ring replacement for the C-terminus. The crystal structure of BACE in complex with this hydroxyethyl secondary amine isostere inhibitor is also presented.

PubMed: 17300163
DOI: 10.1021/jm061242y

Experimental method

X-RAY DIFFRACTION (1.7 Å)