4djy: Difference between revisions

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-[[Image:4djy.jpg|left|200px]]
-<!--
+==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==
-The line below this paragraph, containing "STRUCTURE_4djy", creates the "Structure Box" on the page.
+<StructureSection load='4djy' size='340' side='right'caption='[[4djy]], [[Resolution|resolution]] 1.86&Aring;' scene=''>
-You may change the PDB parameter (which sets the PDB file loaded into the applet)
+== Structural highlights ==
-or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
+<table><tr><td colspan='2'>[[4djy]] is a 2 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=4DJY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=4DJY FirstGlance]. <br>
-or leave the SCENE parameter empty for the default display.
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.86&#8491;</td></tr>
--->
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><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></td></tr>
-{{STRUCTURE_4djy|  PDB=4djy  |  SCENE=  }}
+<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=4djy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=4djy OCA], [https://pdbe.org/4djy PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=4djy RCSB], [https://www.ebi.ac.uk/pdbsum/4djy PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=4djy ProSAT]</span></td></tr>
+</table>
+== Function ==
+[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>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+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.
-===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===
+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>
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
+<div class="pdbe-citations 4djy" style="background-color:#fffaf0;"></div>
-<!--
+==See Also==
-The line below this paragraph, {{ABSTRACT_PUBMED_22390835}}, adds the Publication Abstract to the page
+*[[Beta secretase 3D structures|Beta secretase 3D structures]]
-(as it appears on PubMed at http://www.pubmed.gov), where 22390835 is the PubMed ID number.
+== References ==
--->
+<references/>
-{{ABSTRACT_PUBMED_22390835}}
+__TOC__
+</StructureSection>
-==About this Structure==
-[[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].
-==Reference==
-<ref group="xtra">PMID:022390835</ref><references group="xtra"/>
 [[Category: Homo sapiens]]
-[[Category: Memapsin 2]]
+[[Category: Large Structures]]
-[[Category: Cumming, J.]]
+[[Category: Cumming J]]
-[[Category: Strickland, C.]]
+[[Category: Strickland C]]
-[[Category: Alzheimer]]
-[[Category: Bace1]]
-[[Category: Hydrolase-hydrolase inhibitor complex]]