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==Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a== | ==Crystal structure of BACE1 in complex with aminooxazoline xanthene 11a== | ||
<StructureSection load='4frk' size='340' side='right' caption='[[4frk]], [[Resolution|resolution]] 2.10Å' scene=''> | <StructureSection load='4frk' size='340' side='right'caption='[[4frk]], [[Resolution|resolution]] 2.10Å' scene=''> | ||
== Structural highlights == | == Structural highlights == | ||
<table><tr><td colspan='2'>[[4frk]] is a 1 chain structure with sequence from [ | <table><tr><td colspan='2'>[[4frk]] 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=4FRK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4FRK FirstGlance]. <br> | ||
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=DWD:(4S)-2-(2-METHYLPROPOXY)-7-(PYRIMIDIN-5-YL)SPIRO[1,3-OXAZOLE-4,9-XANTHEN]-2-AMINE'>DWD</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene | </td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 2.1Å</td></tr> | ||
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=DWD:(4S)-2-(2-METHYLPROPOXY)-7-(PYRIMIDIN-5-YL)SPIRO[1,3-OXAZOLE-4,9-XANTHEN]-2-AMINE'>DWD</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene></td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4frk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4frk OCA], [https://pdbe.org/4frk PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4frk RCSB], [https://www.ebi.ac.uk/pdbsum/4frk PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4frk ProSAT]</span></td></tr> | |||
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[ | |||
</table> | </table> | ||
<div style="background-color:#fffaf0;"> | <div style="background-color:#fffaf0;"> | ||
== Publication Abstract from PubMed == | == Publication Abstract from PubMed == | ||
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==See Also== | ==See Also== | ||
*[[Beta secretase|Beta secretase]] | *[[Beta secretase 3D structures|Beta secretase 3D structures]] | ||
== References == | == References == | ||
<references/> | <references/> | ||
__TOC__ | __TOC__ | ||
</StructureSection> | </StructureSection> | ||
[[Category: | [[Category: Homo sapiens]] | ||
[[Category: | [[Category: Large Structures]] | ||
[[Category: Long | [[Category: Long AM]] | ||
[[Category: Whittington | [[Category: Whittington DA]] | ||
Latest revision as of 05:54, 21 November 2024
Crystal structure of BACE1 in complex with aminooxazoline xanthene 11aCrystal structure of BACE1 in complex with aminooxazoline xanthene 11a
Structural highlights
Publication Abstract from PubMedA structure- and property-based drug design approach was employed to identify aminooxazoline xanthenes as potent and selective human beta-secretase inhibitors. These compounds exhibited good enzyme, cell potency, and selectivity against the structurally related aspartyl protease cathepsin D. Our efforts resulted in the identification of a potent, orally bioavailable CNS penetrant compound that exhibited in vivo efficacy. A single oral dose of compound 11a resulted in a robust reduction of CNS Abeta40 in naive rats. Structure and Property Based Design of Aminooxazoline Xanthenes as Selective and Orally Efficacious, CNS Penetrable BACE Inhibitors for the Treatment of Alzheimer's Disease.,Huang H, La DS, Cheng AC, Whittington DA, Patel VF, Chen K, Dineen TA, Epstein O, Graceffa R, Hickman D, Kiang YH, Louie S, Luo Y, Wahl R, Wen P, Wood S, Fremeau B J Med Chem. 2012 Aug 28. PMID:22928914[1] From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See AlsoReferences
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