2vie

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(New page: 200px<br /><applet load="2vie" size="350" color="white" frame="true" align="right" spinBox="true" caption="2vie, resolution 1.9&Aring;" /> '''HUMAN BACE-1 IN COMPL...)
Current revision (01:26, 21 November 2024) (edit) (undo)
 
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[[Image:2vie.jpg|left|200px]]<br /><applet load="2vie" size="350" color="white" frame="true" align="right" spinBox="true"
 
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caption="2vie, resolution 1.9&Aring;" />
 
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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'''<br />
 
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==Overview==
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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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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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<StructureSection load='2vie' size='340' side='right'caption='[[2vie]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
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== Structural highlights ==
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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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</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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<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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==About this Structure==
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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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2VIE is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens] with <scene name='pdbligand=VG0:'>VG0</scene> as [http://en.wikipedia.org/wiki/ligand ligand]. Active as [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] Known structural/functional Site: <scene name='pdbsite=AC1:Vg0 Binding Site For Chain A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VIE OCA].
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==Reference==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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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. 2007 Dec 15;. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=18166458 18166458]
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</div>
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[[Category: Homo sapiens]]
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<div class="pdbe-citations 2vie" style="background-color:#fffaf0;"></div>
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[[Category: Memapsin 2]]
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[[Category: Single protein]]
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[[Category: Brien, A.O.]]
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[[Category: Clarke, B.]]
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[[Category: Demont, E.]]
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[[Category: Dingwall, C.]]
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[[Category: Dunsdon, R.]]
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[[Category: Faller, A.]]
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[[Category: Hawkins, J.]]
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[[Category: Hussain, I.]]
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[[Category: Macpherson, D.]]
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[[Category: Maile, G.]]
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[[Category: Matico, R.]]
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[[Category: Milner, P.]]
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[[Category: Mosley, J.]]
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[[Category: Naylor, A.]]
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[[Category: Redshaw, S.]]
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[[Category: Riddell, D.]]
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[[Category: Rowland, P.]]
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[[Category: Smith, K.]]
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[[Category: Soleil, V.]]
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[[Category: Stanway, S.]]
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[[Category: Stemp, G.]]
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[[Category: Sweitzer, S.]]
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[[Category: Theobald, P.]]
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[[Category: Vesey, D.]]
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[[Category: Walter, D.S.]]
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[[Category: Ward, J.]]
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[[Category: Wayne, G.]]
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[[Category: VG0]]
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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 Thu Jan 31 11:01:52 2008''
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==See Also==
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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>
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[[Category: Homo sapiens]]
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[[Category: Large Structures]]
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[[Category: Clarke B]]
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[[Category: Demont E]]
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[[Category: Dingwall C]]
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[[Category: Dunsdon R]]
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[[Category: Faller A]]
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[[Category: Hawkins J]]
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[[Category: Hussain I]]
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[[Category: MacPherson D]]
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[[Category: Maile G]]
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[[Category: Matico R]]
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[[Category: Milner P]]
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[[Category: Mosley J]]
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[[Category: Naylor A]]
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[[Category: O'Brien A]]
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[[Category: Redshaw S]]
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[[Category: Riddell D]]
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[[Category: Rowland P]]
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[[Category: Smith K]]
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[[Category: Soleil V]]
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[[Category: Stanway S]]
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[[Category: Stemp G]]
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[[Category: Sweitzer S]]
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[[Category: Theobald P]]
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[[Category: Vesey D]]
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[[Category: Walter DS]]
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[[Category: Ward J]]
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[[Category: Wayne G]]

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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