2of0

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[[Image:2of0.gif|left|200px]]
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{{STRUCTURE_2of0| PDB=2of0 | SCENE= }}
{{STRUCTURE_2of0| PDB=2of0 | SCENE= }}
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'''X-ray crystal structure of beta secretase complexed with compound 5'''
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===X-ray crystal structure of beta secretase complexed with compound 5===
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==Overview==
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This paper describes an application of fragment screening to the aspartyl protease enzyme, beta-secretase (BACE-1), using high throughput X-ray crystallography. Three distinct chemotypes were identified by X-ray crystallography as binding to the catalytic aspartates either via an aminoheterocycle (such as 2-aminoquinoline), a piperidine, or an aliphatic hydroxyl group. The fragment hits were weak inhibitors of BACE-1 in the millimolar range but were of interest because most of them displayed relatively good ligand efficiencies. The aminoheterocycles exhibited a novel recognition motif that has not been seen before with aspartic proteases. Virtual screening around this motif identified an aminopyridine with increased potency and attractive growth points for further elaboration using structure-based drug design. The companion paper illustrates how sub-micromolar inhibitors were developed starting from this fragment.
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(as it appears on PubMed at http://www.pubmed.gov), where 17315856 is the PubMed ID number.
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{{ABSTRACT_PUBMED_17315856}}
==About this Structure==
==About this Structure==
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[[Category: Transmembrane]]
[[Category: Transmembrane]]
[[Category: Zymogen]]
[[Category: Zymogen]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 10:46:21 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 07:07:54 2008''

Revision as of 04:08, 28 July 2008

Image:2of0.png

Template:STRUCTURE 2of0

X-ray crystal structure of beta secretase complexed with compound 5

Template:ABSTRACT PUBMED 17315856

About this Structure

2OF0 is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Application of fragment screening by X-ray crystallography to beta-secretase., Murray CW, Callaghan O, Chessari G, Cleasby A, Congreve M, Frederickson M, Hartshorn MJ, McMenamin R, Patel S, Wallis N, J Med Chem. 2007 Mar 22;50(6):1116-23. Epub 2007 Feb 22. PMID:17315856

Page seeded by OCA on Mon Jul 28 07:07:54 2008

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