3fkt

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[[Image:3fkt.png|left|200px]]
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==Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor==
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<StructureSection load='3fkt' size='340' side='right' caption='[[3fkt]], [[Resolution|resolution]] 1.90&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[3fkt]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3e3w 3e3w]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3FKT OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3FKT FirstGlance]. <br>
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</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=SII:N-(4-{[4-(CYCLOHEXYLAMINO)-1-(3-FLUOROPHENYL)-2-OXO-1,3,8-TRIAZASPIRO[4.5]DEC-3-EN-8-YL]METHYL}PHENYL)ACETAMIDE'>SII</scene><br>
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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=3fkt FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3fkt OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3fkt RCSB], [http://www.ebi.ac.uk/pdbsum/3fkt PDBsum]</span></td></tr>
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<table>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/fk/3fkt_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</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/chain_selection.php?pdb_ID=2ata ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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A high-throughput screen at 100 microM inhibitor concentration for the BACE-1 enzyme revealed a novel spiropiperidine iminohydantoin aspartyl protease inhibitor template. An X-ray cocrystal structure with BACE-1 revealed a novel mode of binding whereby the inhibitor interacts with the catalytic aspartates via bridging water molecules. Using the crystal structure as a guide, potent compounds with good brain penetration were designed.
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{{STRUCTURE_3fkt| PDB=3fkt | SCENE= }}
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Discovery and X-ray crystallographic analysis of a spiropiperidine iminohydantoin inhibitor of beta-secretase.,Barrow JC, Stauffer SR, Rittle KE, Ngo PL, Yang Z, Selnick HG, Graham SL, Munshi S, McGaughey GB, Holloway MK, Simon AJ, Price EA, Sankaranarayanan S, Colussi D, Tugusheva K, Lai MT, Espeseth AS, Xu M, Huang Q, Wolfe A, Pietrak B, Zuck P, Levorse DA, Hazuda D, Vacca JP J Med Chem. 2008 Oct 23;51(20):6259-62. Epub 2008 Sep 24. PMID:18811140<ref>PMID:18811140</ref>
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===Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor===
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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{{ABSTRACT_PUBMED_18811140}}
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==About this Structure==
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[[3fkt]] is a 1 chain structure with sequence from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. This structure supersedes the now removed PDB entry [http://oca.weizmann.ac.il/oca-bin/send-pdb?obs=1&id=3e3w 3e3w]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=3FKT OCA].
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==See Also==
==See Also==
*[[Beta secretase|Beta secretase]]
*[[Beta secretase|Beta secretase]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:018811140</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Memapsin 2]]
[[Category: Memapsin 2]]

Revision as of 11:13, 29 September 2014

Crystal Structure of Human Beta Secretase Complexed with Spiropiperdine Iminohydantoin Inhibitor

3fkt, resolution 1.90Å

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