4djy

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[[Image:4djy.png|left|200px]]
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==Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one==
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<StructureSection load='4djy' size='340' side='right' caption='[[4djy]], [[Resolution|resolution]] 1.86&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[4djy]] is a 2 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=4DJY OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4DJY FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=0KR:(2E,5R)-5-CYCLOPROPYL-2-IMINO-3-METHYL-5-{3-[5-(PROP-1-YN-1-YL)PYRIDIN-3-YL]PHENYL}IMIDAZOLIDIN-4-ONE'>0KR</scene>, <scene name='pdbligand=TLA:L(+)-TARTARIC+ACID'>TLA</scene><br>
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<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[4dju|4dju]], [[4djv|4djv]], [[4djw|4djw]], [[4djx|4djx]]</td></tr>
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<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">BACE, BACE1, KIAA1149 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
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<tr><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><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></td></tr>
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<tr><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=4djy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4djy OCA], [http://www.rcsb.org/pdb/explore.do?structureId=4djy RCSB], [http://www.ebi.ac.uk/pdbsum/4djy PDBsum]</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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From an initial lead 1, a structure-based design approach led to identification of a novel, high-affinity iminohydantoin BACE1 inhibitor that lowers CNS-derived Abeta following oral administration to rats. Herein we report SAR development in the S3 and F' subsites of BACE1 for this series, the synthetic approaches employed in this effort, and in vivo data for the optimized compound.
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Structure based design of iminohydantoin BACE1 inhibitors: Identification of an orally available, centrally active BACE1 inhibitor.,Cumming JN, Smith EM, Wang L, Misiaszek J, Durkin J, Pan J, Iserloh U, Wu Y, Zhu Z, Strickland C, Voigt J, Chen X, Kennedy ME, Kuvelkar R, Hyde LA, Cox K, Favreau L, Czarniecki MF, Greenlee WJ, McKittrick BA, Parker EM, Stamford AW Bioorg Med Chem Lett. 2012 Apr 1;22(7):2444-9. Epub 2012 Feb 16. PMID:22390835<ref>PMID:22390835</ref>
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The line below this paragraph, containing "STRUCTURE_4djy", creates the "Structure Box" on the page.
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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or leave the SCENE parameter empty for the default display.
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{{STRUCTURE_4djy| PDB=4djy | SCENE= }}
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===Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one===
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.<br>
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</div>
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==See Also==
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<!--
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*[[Beta secretase|Beta secretase]]
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The line below this paragraph, {{ABSTRACT_PUBMED_22390835}}, adds the Publication Abstract to the page
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== References ==
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(as it appears on PubMed at http://www.pubmed.gov), where 22390835 is the PubMed ID number.
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<references/>
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__TOC__
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{{ABSTRACT_PUBMED_22390835}}
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</StructureSection>
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==About this Structure==
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[[4djy]] is a 2 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=4DJY OCA].
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==Reference==
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<ref group="xtra">PMID:022390835</ref><references group="xtra"/>
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[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Memapsin 2]]
[[Category: Memapsin 2]]

Revision as of 07:21, 5 June 2014

Structure of BACE Bound to (R)-5-cyclopropyl-2-imino-3-methyl-5-(3-(5-(prop-1-yn-1-yl)pyridin-3-yl)phenyl)imidazolidin-4-one

4djy, resolution 1.86Å

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