3r2f

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[[Image:3r2f.jpg|left|200px]]
 
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==Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide==
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The line below this paragraph, containing "STRUCTURE_3r2f", creates the "Structure Box" on the page.
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<StructureSection load='3r2f' size='340' side='right'caption='[[3r2f]], [[Resolution|resolution]] 2.53&Aring;' scene=''>
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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'>[[3r2f]] is a 4 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=3R2F OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3R2F 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]] 2.53&#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=PB0:(2S)-2-[(3R)-3-(ACETYLAMINO)-3-(2-METHYLPROPYL)-2-OXOPYRROLIDIN-1-YL]-N-{(1R,2S)-3-(3,5-DIFLUOROPHENYL)-1-HYDROXY-1-[(2R,4R)-4-PROPOXYPYRROLIDIN-2-YL]PROPAN-2-YL}-4-PHENYLBUTANAMIDE'>PB0</scene></td></tr>
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{{STRUCTURE_3r2f| PDB=3r2f | 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=3r2f FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3r2f OCA], [https://pdbe.org/3r2f PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3r2f RCSB], [https://www.ebi.ac.uk/pdbsum/3r2f PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3r2f 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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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The synthesis, evaluation, and structure-activity relationships of a class of gamma-lactam 1,3-diaminopropan-2-ol transition-state isostere inhibitors of BACE are discussed. Two strategies for optimizing lead compound 1a are presented. Reducing the overall size of the inhibitors resulted in the identification of gamma-lactam 1i, whereas the introduction of conformational constraint on the prime-side of the inhibitor generated compounds such as the 3-hydroxypyrrolidine inhibitor 28n. The full in vivo profile of 1i in rats and 28n in Tg 2576 mice is presented.
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===Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide===
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Monosubstituted gamma-lactam and conformationally constrained 1,3-diaminopropan-2-ol transition-state isostere inhibitors of beta-secretase (BACE).,Boy KM, Guernon JM, Shi J, Toyn JH, Meredith JE, Barten DM, Burton CR, Albright CF, Marcinkeviciene J, Good AC, Tebben AJ, Muckelbauer JK, Camac DM, Lentz KA, Bronson JJ, Olson RE, Macor JE, Thompson LA 3rd Bioorg Med Chem Lett. 2011 Jun 30. PMID:21782431<ref>PMID:21782431</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 3r2f" style="background-color:#fffaf0;"></div>
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==See Also==
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The line below this paragraph, {{ABSTRACT_PUBMED_21782431}}, adds the Publication Abstract to the page
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*[[Beta secretase 3D structures|Beta secretase 3D structures]]
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(as it appears on PubMed at http://www.pubmed.gov), where 21782431 is the PubMed ID number.
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== References ==
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<references/>
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{{ABSTRACT_PUBMED_21782431}}
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__TOC__
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</StructureSection>
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==About this Structure==
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[[3r2f]] is a 4 chain structure 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=3R2F OCA].
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==Reference==
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<ref group="xtra">PMID:021782431</ref><references group="xtra"/>
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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: Muckelbauer, J K.]]
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[[Category: Muckelbauer JK]]
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[[Category: Alzheimer's disease]]
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[[Category: Aspartic protease]]
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[[Category: Beta-secretase]]
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[[Category: Hydrolase-hydrolase inhibitor complex]]
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[[Category: Memapsin 2]]
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Current revision

Crystal structure of beta-site app-cleaving enzyme 1 (BACE-WT) complex with BMS-693391 AKA (2S)-2-((3R)-3-acetamido-3-isobutyl-2-oxo-1-pyrrolidinyl)-N-((1S,2R)-1-(3,5-difluorobenzyl)-2-hydroxy-2-((2R,4R)-4-propoxy-2-pyrrolidinyl)ethyl)-4-phenylbutanamide

PDB ID 3r2f

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