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[[Image:3k5f.png|left|200px]]


{{STRUCTURE_3k5f| PDB=3k5f | SCENE= }}
==Human BACE-1 COMPLEX WITH AYH011==
<StructureSection load='3k5f' size='340' side='right'caption='[[3k5f]], [[Resolution|resolution]] 2.25&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[3k5f]] is a 3 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=3K5F OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3K5F 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]] 2.25&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=AYH:(1R,3S)-3-[1-(ACETYLAMINO)-1-METHYLETHYL]-N-[(1S,2S,4R)-1-BENZYL-5-(BUTYLAMINO)-2-HYDROXY-4-METHYL-5-OXOPENTYL]CYCLOHEXANECARBOXAMIDE'>AYH</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=3k5f FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3k5f OCA], [https://pdbe.org/3k5f PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3k5f RCSB], [https://www.ebi.ac.uk/pdbsum/3k5f PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3k5f 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/k5/3k5f_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=3k5f ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Starting from peptidomimetic BACE-1 inhibitors, the P2 amino acid including the P2/P3 peptide bond was replaced by a rigid 3-aminomethyl cyclohexane carboxylic acid. Co-crystallization revealed an unexpected binding mode with the P3/P4 amide bond placed into the S3 pocket resulting in a new hydrogen bond interaction pattern. Further optimization based on this structure resulted in highly potent BACE-1 inhibitors with selectivity over BACE-2 and cathepsin D.


===Human BACE-1 COMPLEX WITH AYH011===
Structure-based design and synthesis of novel P2/P3 modified, non-peptidic beta-secretase (BACE-1) inhibitors.,Hanessian S, Shao Z, Betschart C, Rondeau JM, Neumann U, Tintelnot-Blomley M Bioorg Med Chem Lett. 2010 Mar 15;20(6):1924-7. Epub 2010 Feb 2. PMID:20172717<ref>PMID:20172717</ref>


{{ABSTRACT_PUBMED_20172717}}
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
 
</div>
==About this Structure==
<div class="pdbe-citations 3k5f" style="background-color:#fffaf0;"></div>
[[3k5f]] is a 3 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=3K5F OCA].


==See Also==
==See Also==
*[[Beta secretase|Beta secretase]]
*[[Beta secretase 3D structures|Beta secretase 3D structures]]
 
== References ==
==Reference==
<references/>
<ref group="xtra">PMID:020172717</ref><references group="xtra"/>
__TOC__
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Memapsin 2]]
[[Category: Large Structures]]
[[Category: Rondeau, J M.]]
[[Category: Rondeau J-M]]
[[Category: Alzheimer's disease]]
[[Category: Aspartyl protease]]
[[Category: Disulfide bond]]
[[Category: Endoplasmic reticulum]]
[[Category: Endosome]]
[[Category: Glycoprotein]]
[[Category: Golgi apparatus]]
[[Category: Hydrolase-hydrolase inhibitor complex]]
[[Category: Membrane]]
[[Category: Protease]]
[[Category: Structure-based design]]
[[Category: Transmembrane]]

Latest revision as of 02:00, 21 November 2024

Human BACE-1 COMPLEX WITH AYH011

3k5f, resolution 2.25Å

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