3qi1

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{{STRUCTURE_3qi1| PDB=3qi1 | SCENE= }}
 
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===Design and synthesis of hydroxyethylamine (hea) BACE-1 inhibitors: prime side chromane-containing inhibitors===
 
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{{ABSTRACT_PUBMED_23856050}}
 
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==Function==
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==Design and synthesis of hydroxyethylamine (hea) BACE-1 inhibitors: prime side chromane-containing inhibitors==
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[[http://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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<StructureSection load='3qi1' size='340' side='right'caption='[[3qi1]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3qi1]] 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=3QI1 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3QI1 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]] 2.3&#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=C6A:N-[(2S,3R)-4-{[(2R,4S)-2-CYCLOPROPYL-6-(2,2-DIMETHYLPROPYL)-3,4-DIHYDRO-2H-CHROMEN-4-YL]AMINO}-1-(3,5-DIFLUOROPHENYL)-3-HYDROXYBUTAN-2-YL]ACETAMIDE'>C6A</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=3qi1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3qi1 OCA], [https://pdbe.org/3qi1 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3qi1 RCSB], [https://www.ebi.ac.uk/pdbsum/3qi1 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3qi1 ProSAT]</span></td></tr>
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</table>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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The structure activity relationship of the prime region of conformationally restricted hydroxyethylamine (HEA) BACE inhibitors is described. Variation of the P1' region provided selectivity over Cat-D with a series of 2,2-dioxo-isothiochromanes and optimization of the P2' substituent of chromane-HEA(s) with polar substituents provided improvements in the compound's in vitro permeability. Significant potency gains were observed with small aliphatic substituents such as methyl, n-propyl, and cyclopropyl when placed at the C-2 position of the chromane.
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==About this Structure==
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Design and synthesis of hydroxyethylamine (HEA) BACE-1 inhibitors: prime side chromane-containing inhibitors.,Ng RA, Sun M, Bowers S, Hom RK, Probst GD, John V, Fang LY, Maillard M, Gailunas A, Brogley L, Neitz RJ, Tung JS, Pleiss MA, Konradi AW, Sham HL, Dappen MS, Adler M, Yao N, Zmolek W, Nakamura D, Quinn KP, Sauer JM, Bova MP, Ruslim L, Artis DR, Yednock TA Bioorg Med Chem Lett. 2013 Aug 15;23(16):4674-9. doi: 10.1016/j.bmcl.2013.06.006., Epub 2013 Jun 11. PMID:23856050<ref>PMID:23856050</ref>
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[[3qi1]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3QI1 OCA].
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==See Also==
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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*[[Beta secretase|Beta secretase]]
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</div>
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<div class="pdbe-citations 3qi1" style="background-color:#fffaf0;"></div>
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==Reference==
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==See Also==
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<ref group="xtra">PMID:023856050</ref><references group="xtra"/><references/>
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*[[Beta secretase 3D structures|Beta secretase 3D structures]]
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[[Category: Human]]
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== References ==
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[[Category: Memapsin 2]]
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<references/>
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[[Category: Yao, N.]]
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__TOC__
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[[Category: Aspartate protease]]
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</StructureSection>
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[[Category: Hydrolase-hydrolase inhibitor complex]]
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[[Category: Homo sapiens]]
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[[Category: Large Structures]]
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[[Category: Yao N]]

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Design and synthesis of hydroxyethylamine (hea) BACE-1 inhibitors: prime side chromane-containing inhibitors

PDB ID 3qi1

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