2vij

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[[Image:2vij.gif|left|200px]]
[[Image:2vij.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 2vij |SIZE=350|CAPTION= <scene name='initialview01'>2vij</scene>, resolution 1.60&Aring;
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The line below this paragraph, containing "STRUCTURE_2vij", creates the "Structure Box" on the page.
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|SITE= <scene name='pdbsite=AC1:C44+Binding+Site+For+Chain+A'>AC1</scene> and <scene name='pdbsite=AC2:C44+Binding+Site+For+Chain+A'>AC2</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=C44:N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(1S)-1,2,3,4-TETRAHYDRONAPHTHALEN-1-YLAMINO]PROPYL}-3-(1,1-DIOXIDO-1,2-THIAZINAN-2-YL)-5-(ETHYLAMINO)BENZAMIDE'>C44</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_2vij| PDB=2vij | SCENE= }}
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|RELATEDENTRY=[[1m4h|1M4H]], [[1sgz|1SGZ]], [[1w50|1W50]], [[1w51|1W51]], [[1xs7|1XS7]], [[1ym4|1YM4]], [[1fkn|1FKN]], [[1py1|1PY1]], [[1tqf|1TQF]], [[1ujj|1UJJ]], [[1ujk|1UJK]], [[1xn2|1XN2]], [[1xn3|1XN3]], [[1ym2|1YM2]], [[2b8l|2B8L]], [[2b8v|2B8V]], [[2va5|2VA5]], [[2va6|2VA6]], [[2va7|2VA7]], [[2vie|2VIE]]
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2vij FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2vij OCA], [http://www.ebi.ac.uk/pdbsum/2vij PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2vij RCSB]</span>
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}}
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'''HUMAN BACE-1 IN COMPLEX WITH 3-(1,1-DIOXIDOTETRAHYDRO-2H-1, 2-THIAZIN-2-YL)-5-(ETHYLAMINO)-N-((1S,2R)-2-HYDROXY-1-(PHENYLMETHYL)-3-(1,2,3,4-TETRAHYDRO-1-NAPHTHALENYLAMINO) PROPYL)BENZAMIDE'''
'''HUMAN BACE-1 IN COMPLEX WITH 3-(1,1-DIOXIDOTETRAHYDRO-2H-1, 2-THIAZIN-2-YL)-5-(ETHYLAMINO)-N-((1S,2R)-2-HYDROXY-1-(PHENYLMETHYL)-3-(1,2,3,4-TETRAHYDRO-1-NAPHTHALENYLAMINO) PROPYL)BENZAMIDE'''
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[[Category: Ward, J.]]
[[Category: Ward, J.]]
[[Category: Wayne, G.]]
[[Category: Wayne, G.]]
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[[Category: alternative splicing]]
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[[Category: Alternative splicing]]
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[[Category: asp-2]]
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[[Category: Asp-2]]
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[[Category: aspartyl protease]]
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[[Category: Aspartyl protease]]
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[[Category: bace-1]]
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[[Category: Bace-1]]
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[[Category: beta-secretase]]
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[[Category: Beta-secretase]]
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[[Category: beta-site app cleaving enzyme]]
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[[Category: Beta-site app cleaving enzyme]]
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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: protease]]
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[[Category: Protease]]
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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 18:52:27 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:12:42 2008''
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Revision as of 15:52, 4 May 2008

Image:2vij.gif

Template:STRUCTURE 2vij

HUMAN BACE-1 IN COMPLEX WITH 3-(1,1-DIOXIDOTETRAHYDRO-2H-1, 2-THIAZIN-2-YL)-5-(ETHYLAMINO)-N-((1S,2R)-2-HYDROXY-1-(PHENYLMETHYL)-3-(1,2,3,4-TETRAHYDRO-1-NAPHTHALENYLAMINO) PROPYL)BENZAMIDE


Overview

This article is focusing on further optimization of previously described hydroxy ethylamine (HEA) BACE-1 inhibitors obtained from a focused library with the support of X-ray crystallography. Optimization of the non-prime side of our inhibitors and introduction of a 6-membered sultam substituent binding to Asn-294 as well as a fluorine in the C-2 position led to derivatives with nanomolar potency in cell-based assays.

About this Structure

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

Reference

BACE-1 inhibitors part 3: identification of hydroxy ethylamines (HEAs) with nanomolar potency in cells., Beswick P, Charrier N, Clarke B, Demont E, Dingwall C, Dunsdon R, Faller A, Gleave R, Hawkins J, Hussain I, Johnson CN, MacPherson D, Maile G, Matico R, Milner P, Mosley J, Naylor A, O'Brien A, Redshaw S, Riddell D, Rowland P, Skidmore J, Soleil V, Smith KJ, Stanway S, Stemp G, Stuart A, Sweitzer S, Theobald P, Vesey D, Walter DS, Ward J, Wayne G, Bioorg Med Chem Lett. 2008 Feb 1;18(3):1022-6. Epub 2007 Dec 15. PMID:18171615 Page seeded by OCA on Sun May 4 18:52:27 2008

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OCA

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