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3bug

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[[Image:3bug.jpg|left|200px]]
[[Image:3bug.jpg|left|200px]]
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{{Structure
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<!--
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|PDB= 3bug |SIZE=350|CAPTION= <scene name='initialview01'>3bug</scene>, resolution 2.50&Aring;
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The line below this paragraph, containing "STRUCTURE_3bug", creates the "Structure Box" on the page.
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|SITE= <scene name='pdbsite=AC1:Aeh+Binding+Site+For+Residue+A+394'>AC1</scene>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|LIGAND= <scene name='pdbligand=AEH:4-(2-AMINOETHYL)-2-ETHYLPHENOL'>AEH</scene>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|ACTIVITY= <span class='plainlinks'>[http://en.wikipedia.org/wiki/Memapsin_2 Memapsin 2], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.46 3.4.23.46] </span>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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-->
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|DOMAIN=
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{{STRUCTURE_3bug| PDB=3bug | SCENE= }}
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|RELATEDENTRY=[[3bra|3BRA]], [[3buf|3BUF]], [[3buh|3BUH]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3bug FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3bug OCA], [http://www.ebi.ac.uk/pdbsum/3bug PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=3bug RCSB]</span>
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}}
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'''BACE-1 complexed with compound 3'''
'''BACE-1 complexed with compound 3'''
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[[Category: Hennig, M.]]
[[Category: Hennig, M.]]
[[Category: Kuglstatter, A.]]
[[Category: Kuglstatter, A.]]
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[[Category: alternative splicing]]
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[[Category: Alternative splicing]]
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[[Category: alzheimer's disease]]
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[[Category: Alzheimer's disease]]
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[[Category: aspartic protease]]
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[[Category: Aspartic protease]]
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[[Category: aspartyl protease]]
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[[Category: Aspartyl protease]]
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[[Category: beta-secretase]]
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[[Category: Beta-secretase]]
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[[Category: fragment screen]]
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[[Category: Fragment screen]]
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[[Category: glycoprotein]]
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[[Category: Glycoprotein]]
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[[Category: hydrolase]]
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[[Category: Hydrolase]]
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[[Category: memapsin 2]]
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[[Category: Memapsin 2]]
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[[Category: membrane]]
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[[Category: Membrane]]
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[[Category: transmembrane]]
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[[Category: Transmembrane]]
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[[Category: zymogen]]
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[[Category: Zymogen]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 21:06:57 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:29:05 2008''
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Revision as of 18:06, 4 May 2008

Image:3bug.jpg

Template:STRUCTURE 3bug

BACE-1 complexed with compound 3


Overview

Fragment screening revealed that tyramine binds to the active site of the Alzheimer's disease drug target BACE-1. Hit expansion by selection of compounds from the Roche compound library identified tyramine derivatives with improved binding affinities as monitored by surface plasmon resonance. X-ray structures show that the amine of the tyramine fragment hydrogen-bonds to the catalytic water molecule. Structure-guided ligand design led to the synthesis of further low molecular weight compounds that are starting points for chemical leads.

About this Structure

3BUG is a Single protein structure of sequence from Homo sapiens. Full crystallographic information is available from OCA.

Reference

Tyramine fragment binding to BACE-1., Kuglstatter A, Stahl M, Peters JU, Huber W, Stihle M, Schlatter D, Benz J, Ruf A, Roth D, Enderle T, Hennig M, Bioorg Med Chem Lett. 2008 Feb 15;18(4):1304-7. Epub 2008 Jan 11. PMID:18226904 Page seeded by OCA on Sun May 4 21:06:57 2008

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OCA

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