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2fdp

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{{STRUCTURE_2fdp| PDB=2fdp | SCENE= }}
{{STRUCTURE_2fdp| PDB=2fdp | SCENE= }}
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'''Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor'''
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===Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor===
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==Overview==
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A series of novel beta-site amyloid precursor protein cleaving enzyme (BACE-1) inhibitors containing an aminoethylene (AE) tetrahedral intermediate isostere were synthesized and evaluated in comparison to corresponding hydroxyethylene (HE) compounds. Enzymatic inhibitory values were similar for both isosteres, as were structure-activity relationships with respect to stereochemical preference and substituent variation (P2/P3, P1, and P2'); however, the AE compounds were markedly more potent in a cell-based assay for reduction of beta-secretase activity. The incorporation of preferred P2/P3, P1, and P2' substituents into the AE pharmacophore yielded compound 7, which possessed enzymatic and cell assay IC(50)s of 26 nM and 180 nM, respectively. A three-dimensional crystal structure of 7 in complex with BACE-1 revealed that the amino group of the inhibitor core engages the catalytic aspartates in a manner analogous to hydroxyl groups in HE inhibitors. The AE isostere class represents a promising advance in the development of BACE-1 inhibitors.
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(as it appears on PubMed at http://www.pubmed.gov), where 16451048 is the PubMed ID number.
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{{ABSTRACT_PUBMED_16451048}}
==About this Structure==
==About this Structure==
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[[Category: Aspartyl protease]]
[[Category: Aspartyl protease]]
[[Category: Bace]]
[[Category: Bace]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 03:46:24 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 00:59:11 2008''

Revision as of 21:59, 27 July 2008

Image:2fdp.png

Template:STRUCTURE 2fdp

Crystal structure of beta-secretase complexed with an amino-ethylene inhibitor

Template:ABSTRACT PUBMED 16451048

About this Structure

2FDP is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Aminoethylenes: a tetrahedral intermediate isostere yielding potent inhibitors of the aspartyl protease BACE-1., Yang W, Lu W, Lu Y, Zhong M, Sun J, Thomas AE, Wilkinson JM, Fucini RV, Lam M, Randal M, Shi XP, Jacobs JW, McDowell RS, Gordon EM, Ballinger MD, J Med Chem. 2006 Feb 9;49(3):839-42. PMID:16451048

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