2xfk

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[[Image:2xfk.png|left|200px]]
 
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{{STRUCTURE_2xfk| PDB=2xfk | SCENE= }}
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==Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide==
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<StructureSection load='2xfk' size='340' side='right'caption='[[2xfk]], [[Resolution|resolution]] 1.80&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2xfk]] 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=2XFK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2XFK 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]] 1.8&#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=AA9:N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1--METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE'>AA9</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=2xfk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2xfk OCA], [https://pdbe.org/2xfk PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2xfk RCSB], [https://www.ebi.ac.uk/pdbsum/2xfk PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2xfk ProSAT]</span></td></tr>
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</table>
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== Function ==
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[https://www.uniprot.org/uniprot/BACE1_HUMAN BACE1_HUMAN] Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase.<ref>PMID:10677483</ref> <ref>PMID:20354142</ref>
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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/xf/2xfk_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=2xfk 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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Inhibition of the aspartyl protease BACE-1 has the potential to deliver a disease-modifying therapy for Alzheimer's disease. Herein, is described a series of potent inhibitors based on an hydroxyethylamine (HEA) transition state mimetic template. These inhibitors interact with the non prime side of the enzyme using a novel edge-to-face interaction with Arg-296.
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===HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(ETHYLAMINO)-5-((METHYLSULFONYL)(PHENYL)AMINO)BENZAMIDE===
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BACE-1 hydroxyethylamine inhibitors using novel edge-to-face interaction with Arg-296.,Clarke B, Cutler L, Demont E, Dingwall C, Dunsdon R, Hawkins J, Howes C, Hussain I, Maile G, Matico R, Mosley J, Naylor A, O'Brien A, Redshaw S, Rowland P, Soleil V, Smith KJ, Sweitzer S, Theobald P, Vesey D, Walter DS, Wayne G Bioorg Med Chem Lett. 2010 Aug 1;20(15):4639-44. Epub 2010 Jun 8. PMID:20579874<ref>PMID:20579874</ref>
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{{ABSTRACT_PUBMED_20579874}}
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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==About this Structure==
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<div class="pdbe-citations 2xfk" style="background-color:#fffaf0;"></div>
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[[2xfk]] is a 1 chain structure of [[Beta secretase]] with 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=2XFK OCA].
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==See Also==
==See Also==
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*[[Beta secretase|Beta secretase]]
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*[[Beta secretase 3D structures|Beta secretase 3D structures]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:020579874</ref><references group="xtra"/>
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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: Brien, A O.]]
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[[Category: Clarke B]]
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[[Category: Clarke, B.]]
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[[Category: Cutler L]]
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[[Category: Cutler, L.]]
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[[Category: Demont E]]
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[[Category: Demont, E.]]
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[[Category: Dingwall C]]
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[[Category: Dingwall, C.]]
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[[Category: Dunsdon R]]
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[[Category: Dunsdon, R.]]
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[[Category: Hawkins J]]
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[[Category: Hawkins, J.]]
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[[Category: Howes C]]
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[[Category: Howes, C.]]
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[[Category: Hussain I]]
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[[Category: Hussain, I.]]
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[[Category: Maile G]]
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[[Category: Maile, G.]]
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[[Category: Matico R]]
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[[Category: Matico, R.]]
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[[Category: Mosley J]]
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[[Category: Mosley, J.]]
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[[Category: Naylor A]]
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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: Redshaw S]]
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[[Category: Rowland, P.]]
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[[Category: Rowland P]]
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[[Category: Smith, K J.]]
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[[Category: Smith KJ]]
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[[Category: Soleil, V.]]
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[[Category: Soleil V]]
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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, D S.]]
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[[Category: Walter DS]]
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[[Category: Wayne, G.]]
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[[Category: Wayne G]]
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[[Category: Hydrolase]]
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[[Category: Protease]]
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[[Category: Zymogen]]
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Current revision

Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide

PDB ID 2xfk

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