3buf

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[[Image:3buf.jpg|left|200px]]
 
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{{Structure
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==BACE-1 complexed with compound 2==
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|PDB= 3buf |SIZE=350|CAPTION= <scene name='initialview01'>3buf</scene>, resolution 2.30&Aring;
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<StructureSection load='3buf' size='340' side='right'caption='[[3buf]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
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|SITE= <scene name='pdbsite=AC1:Aeg+Binding+Site+For+Residue+A+394'>AC1</scene>
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== Structural highlights ==
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|LIGAND= <scene name='pdbligand=AEG:4-[(2R)-2-AMINOPROPYL]PHENOL'>AEG</scene>
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<table><tr><td colspan='2'>[[3buf]] 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=3BUF OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3BUF FirstGlance]. <br>
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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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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.3&#8491;</td></tr>
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|GENE=
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AEG:4-[(2R)-2-AMINOPROPYL]PHENOL'>AEG</scene></td></tr>
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|DOMAIN=
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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=3buf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3buf OCA], [https://pdbe.org/3buf PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3buf RCSB], [https://www.ebi.ac.uk/pdbsum/3buf PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3buf ProSAT]</span></td></tr>
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|RELATEDENTRY=[[3bra|3BRA]], [[3bug|3BUG]], [[3buh|3BUH]]
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</table>
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|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3buf FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3buf OCA], [http://www.ebi.ac.uk/pdbsum/3buf PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=3buf RCSB]</span>
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== Function ==
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}}
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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/bu/3buf_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=3buf 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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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.
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'''BACE-1 complexed with compound 2'''
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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<ref>PMID:18226904</ref>
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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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<div class="pdbe-citations 3buf" style="background-color:#fffaf0;"></div>
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==Overview==
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==See Also==
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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.
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*[[Beta secretase 3D structures|Beta secretase 3D structures]]
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== References ==
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==About this Structure==
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<references/>
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3BUF 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=3BUF OCA].
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__TOC__
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</StructureSection>
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==Reference==
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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:[http://www.ncbi.nlm.nih.gov/pubmed/18226904 18226904]
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[[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: Hennig M]]
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[[Category: Hennig, M.]]
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[[Category: Kuglstatter A]]
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[[Category: Kuglstatter, A.]]
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[[Category: alternative splicing]]
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[[Category: alzheimer's disease]]
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[[Category: aspartic protease]]
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[[Category: aspartyl protease]]
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[[Category: beta-secretase]]
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[[Category: fragment screen]]
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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: transmembrane]]
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[[Category: zymogen]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:29:07 2008''
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Current revision

BACE-1 complexed with compound 2

PDB ID 3buf

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