3cic: Difference between revisions

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-[[Image:3cic.png|left|200px]]
-{{STRUCTURE_3cic|  PDB=3cic  |  SCENE=  }}
+==Structure of BACE Bound to SCH709583==
+<StructureSection load='3cic' size='340' side='right'caption='[[3cic]], [[Resolution|resolution]] 1.75&Aring;' scene=''>
+== Structural highlights ==
+<table><tr><td colspan='2'>[[3cic]] 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=3CIC OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3CIC FirstGlance]. <br>
+</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.75&#8491;</td></tr>
+<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=316:N-[(1S,2S)-2-[(2S)-4-BENZYL-3-OXOPIPERAZIN-2-YL]-1-(3,5-DIFLUOROBENZYL)-2-HYDROXYETHYL]-5-METHYL-N,N-DIPROPYLBENZENE-1,3-DICARBOXAMIDE'>316</scene>, <scene name='pdbligand=TAR:D(-)-TARTARIC+ACID'>TAR</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=3cic FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3cic OCA], [https://pdbe.org/3cic PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3cic RCSB], [https://www.ebi.ac.uk/pdbsum/3cic PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3cic 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>
+== Evolutionary Conservation ==
+[[Image:Consurf_key_small.gif|200px|right]]
+Check<jmol>
+  <jmolCheckbox>
+    <scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/ci/3cic_consurf.spt"</scriptWhenChecked>
+    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.spt</scriptWhenUnchecked>
+    <text>to colour the structure by Evolutionary Conservation</text>
+  </jmolCheckbox>
+</jmol>, as determined by [http://consurfdb.tau.ac.il/ ConSurfDB]. You may read the [[Conservation%2C_Evolutionary|explanation]] of the method and the full data available from [http://bental.tau.ac.il/new_ConSurfDB/main_output.php?pdb_ID=3cic ConSurf].
+<div style="clear:both"></div>
+<div style="background-color:#fffaf0;">
+== Publication Abstract from PubMed ==
+Guided by structure-based design, we synthesized two novel series of potent inhibitors of BACE1 and generated extensive SAR around both the prime and non-prime side binding pockets. The key feature of both series is a cyclic amine motif specifically crafted to achieve interactions with both the flap and with the S2' pocket.
-===Structure of BACE Bound to SCH709583===
+Rational design of novel, potent piperazinone and imidazolidinone BACE1 inhibitors.,Cumming JN, Le TX, Babu S, Carroll C, Chen X, Favreau L, Gaspari P, Guo T, Hobbs DW, Huang Y, Iserloh U, Kennedy ME, Kuvelkar R, Li G, Lowrie J, McHugh NA, Ozgur L, Pan J, Parker EM, Saionz K, Stamford AW, Strickland C, Tadesse D, Voigt J, Wang L, Wu Y, Zhang L, Zhang Q Bioorg Med Chem Lett. 2008 Jun 1;18(11):3236-41. Epub 2008 Apr 25. PMID:18468890<ref>PMID:18468890</ref>
-{{ABSTRACT_PUBMED_18468890}}
+From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
+</div>
-==About this Structure==
+<div class="pdbe-citations 3cic" style="background-color:#fffaf0;"></div>
-[[3cic]] is a 2 chain structure of [[Beta secretase]] 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=3CIC OCA].
 ==See Also==
-*[[Beta secretase|Beta secretase]]
+*[[Beta secretase 3D structures|Beta secretase 3D structures]]
+== References ==
-==Reference==
+<references/>
-<ref group="xtra">PMID:018468890</ref><references group="xtra"/>
+__TOC__
+</StructureSection>
 [[Category: Homo sapiens]]
-[[Category: Memapsin 2]]
+[[Category: Large Structures]]
-[[Category: Cumming, J.]]
+[[Category: Cumming J]]
-[[Category: Strickland, C.]]
+[[Category: Strickland C]]
-[[Category: Aspartyl protease]]
-[[Category: Bace1]]
-[[Category: Hydrolase]]