2HM1

Crystal Structure of human beta-secretase (BACE) in the presence of an inhibitor (2)

Summary for 2HM1

• Entry DOI: 10.2210/pdb2hm1/pdb
• Related: 2HIZ
• Descriptor: Beta-secretase 1, N-{(1S)-2-({(1S,2R)-1-(3,5-DIFLUOROBENZYL)-3-[(3-ETHYLBENZYL)AMINO]-2-HYDROXYPROPYL}AMINO)-2-OXO-1-[(PENTYLSULFONYL)METHYL]ETHYL}NICOTINAMIDE (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: 46089.89

Authors

Benson, T.E.,Prince, D.B.,Tomasselli, A.G.,Emmons, T.L.,Paddock, D.J. (deposition date: 2006-07-10, release date: 2007-01-23, Last modification date: 2024-10-30)

Primary citation

Freskos, J.N.,Fobian, Y.M.,Benson, T.E.,Moon, J.B.,Bienkowski, M.J.,Brown, D.L.,Emmons, T.L.,Heintz, R.,Laborde, A.,McDonald, J.J.,Mischke, B.V.,Molyneaux, J.M.,Mullins, P.B.,Bryan Prince, D.,Paddock, D.J.,Tomasselli, A.G.,Winterrowd, G.
Design of potent inhibitors of human beta-secretase. Part 2.
Bioorg.Med.Chem.Lett., 17:78-81, 2007

PubMed Abstract: We describe an optimized series of acyclic hydroxyethylamine transition state isosteres of beta-secretase that incorporates a variety of P(2) side chains that yield potent inhibitors with excellent cellular activity. A 2.2A crystal structure of compound 13 is shown.

PubMed: 17049233
DOI: 10.1016/j.bmcl.2006.09.091

Experimental method

X-RAY DIFFRACTION (2.2 Å)