2vie

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[[Image:2vie.jpg|left|200px]]
 
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==Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide==
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The line below this paragraph, containing "STRUCTURE_2vie", creates the "Structure Box" on the page.
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<StructureSection load='2vie' size='340' side='right'caption='[[2vie]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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== Structural highlights ==
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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<table><tr><td colspan='2'>[[2vie]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VIE OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2VIE FirstGlance]. <br>
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or leave the SCENE parameter empty for the default display.
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.9&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=VG0:N-{(1S,2R)-1-BENZYL-2-HYDROXY-3-[(1,1,5-TRIMETHYLHEXYL)AMINO]PROPYL}-3-(ETHYLAMINO)-5-(2-OXOPYRROLIDIN-1-YL)BENZAMIDE'>VG0</scene></td></tr>
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{{STRUCTURE_2vie| PDB=2vie | SCENE= }}
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2vie FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2vie OCA], [https://pdbe.org/2vie PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2vie RCSB], [https://www.ebi.ac.uk/pdbsum/2vie PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2vie ProSAT]</span></td></tr>
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</table>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/vi/2vie_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=2vie ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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This paper describes the discovery of non-peptidic, potent, and selective hydroxy ethylamine (HEA) inhibitors of BACE-1 by replacement of the prime side of a lead di-amide 2. Inhibitors with nanosmolar potency and high selectivity were identified. Depending on the nature of the P(1)(') and P(2)(') substituents, two different binding modes were observed in X-ray co-crystal structures.
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'''HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-1-BENZYL-2-HYDROXY-3-((1,1,5-TRIMETHYLHEXYL)AMINO)PROPYL)-3-(ETHYLAMINO)-5-(2-OXOPYRROLIDIN-1-YL)BENZAMIDE'''
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BACE-1 inhibitors part 2: identification of hydroxy ethylamines (HEAs) with reduced peptidic character.,Clarke B, Demont E, Dingwall C, Dunsdon R, Faller A, Hawkins J, Hussain I, MacPherson D, Maile G, Matico R, Milner P, Mosley J, Naylor A, O'Brien A, Redshaw S, Riddell D, Rowland P, Soleil V, Smith KJ, Stanway S, Stemp G, Sweitzer S, Theobald P, Vesey D, Walter DS, Ward J, Wayne G Bioorg Med Chem Lett. 2008 Feb 1;18(3):1017-21. Epub 2007 Dec 15. PMID:18166458<ref>PMID:18166458</ref>
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==Overview==
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This paper describes the discovery of non-peptidic, potent, and selective hydroxy ethylamine (HEA) inhibitors of BACE-1 by replacement of the prime side of a lead di-amide 2. Inhibitors with nanosmolar potency and high selectivity were identified. Depending on the nature of the P(1)(') and P(2)(') substituents, two different binding modes were observed in X-ray co-crystal structures.
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==About this Structure==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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2VIE is a [[Single protein]] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VIE OCA].
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</div>
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<div class="pdbe-citations 2vie" style="background-color:#fffaf0;"></div>
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==Reference==
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==See Also==
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BACE-1 inhibitors part 2: identification of hydroxy ethylamines (HEAs) with reduced peptidic character., Clarke B, Demont E, Dingwall C, Dunsdon R, Faller A, Hawkins J, Hussain I, MacPherson D, Maile G, Matico R, Milner P, Mosley J, Naylor A, O'Brien A, Redshaw S, Riddell D, Rowland P, Soleil V, Smith KJ, Stanway S, Stemp G, Sweitzer S, Theobald P, Vesey D, Walter DS, Ward J, Wayne G, Bioorg Med Chem Lett. 2008 Feb 1;18(3):1017-21. Epub 2007 Dec 15. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/18166458 18166458]
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*[[Beta secretase 3D structures|Beta secretase 3D structures]]
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== References ==
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<references/>
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
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[[Category: Memapsin 2]]
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[[Category: Large Structures]]
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[[Category: Single protein]]
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[[Category: Clarke B]]
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[[Category: Brien, A O.]]
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[[Category: Demont E]]
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[[Category: Clarke, B.]]
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[[Category: Dingwall C]]
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[[Category: Demont, E.]]
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[[Category: Dunsdon R]]
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[[Category: Dingwall, C.]]
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[[Category: Faller A]]
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[[Category: Dunsdon, R.]]
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[[Category: Hawkins J]]
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[[Category: Faller, A.]]
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[[Category: Hussain I]]
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[[Category: Hawkins, J.]]
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[[Category: MacPherson D]]
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[[Category: Hussain, I.]]
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[[Category: Maile G]]
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[[Category: Macpherson, D.]]
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[[Category: Matico R]]
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[[Category: Maile, G.]]
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[[Category: Milner P]]
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[[Category: Matico, R.]]
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[[Category: Mosley J]]
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[[Category: Milner, P.]]
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[[Category: Naylor A]]
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[[Category: Mosley, J.]]
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[[Category: O'Brien A]]
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[[Category: Naylor, A.]]
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[[Category: Redshaw S]]
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[[Category: Redshaw, S.]]
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[[Category: Riddell D]]
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[[Category: Riddell, D.]]
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[[Category: Rowland P]]
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[[Category: Rowland, P.]]
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[[Category: Smith K]]
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[[Category: Smith, K.]]
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[[Category: Soleil V]]
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[[Category: Soleil, V.]]
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[[Category: Stanway S]]
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[[Category: Stanway, S.]]
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[[Category: Stemp G]]
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[[Category: Stemp, G.]]
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[[Category: Sweitzer S]]
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[[Category: Sweitzer, S.]]
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[[Category: Theobald P]]
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[[Category: Theobald, P.]]
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[[Category: Vesey D]]
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[[Category: Vesey, D.]]
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[[Category: Walter DS]]
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[[Category: Walter, D S.]]
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[[Category: Ward J]]
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[[Category: Ward, J.]]
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[[Category: Wayne G]]
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[[Category: Wayne, G.]]
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[[Category: Alternative splicing]]
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[[Category: Asp-2]]
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[[Category: Aspartyl protease]]
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[[Category: Bace-1]]
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[[Category: Beta-secretase]]
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[[Category: Beta-site app cleaving enzyme]]
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[[Category: Glycoprotein]]
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[[Category: Hydrolase]]
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[[Category: Memapsin-2]]
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[[Category: Membrane]]
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[[Category: Protease]]
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[[Category: Transmembrane]]
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[[Category: Zymogen]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May 4 18:51:45 2008''
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Current revision

Human BACE-1 in complex with N-((1S,2R)-1-benzyl-2-hydroxy-3-((1,1,5- trimethylhexyl)amino)propyl)-3-(ethylamino)-5-(2-oxopyrrolidin-1-yl) benzamide

PDB ID 2vie

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