3ckp: Difference between revisions

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{{STRUCTURE_3ckp|  PDB=3ckp  |  SCENE=  }}
'''Crystal structure of BACE-1 in complex with inhibitor'''


==Crystal structure of BACE-1 in complex with inhibitor==
<StructureSection load='3ckp' size='340' side='right'caption='[[3ckp]], [[Resolution|resolution]] 2.30&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[3ckp]] 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=3CKP OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3CKP 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]] 2.3&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=012:(4S)-N-[(1S,2R)-1-BENZYL-3-{[3-(DIMETHYLAMINO)BENZYL]AMINO}-2-HYDROXYPROPYL]-1-(3-METHOXYBENZYL)-2-OXOIMIDAZOLIDINE-4-CARBOXAMIDE'>012</scene>, <scene name='pdbligand=CL:CHLORIDE+ION'>CL</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=3ckp FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3ckp OCA], [https://pdbe.org/3ckp PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3ckp RCSB], [https://www.ebi.ac.uk/pdbsum/3ckp PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3ckp 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/ck/3ckp_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=3ckp ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
We describe synthesis and evaluation of a series of cyclic urea derivatives with hydroxylethylamine isostere. Modification of P3, P1, and P2' and combination of SAR display a &gt;100-fold increase in potency with good cellular activity (IC(50)=0.15microM) relative to the previously reported compound 3.


==Overview==
Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives.,Park H, Min K, Kwak HS, Koo KD, Lim D, Seo SW, Choi JU, Platt B, Choi DY Bioorg Med Chem Lett. 2008 May 1;18(9):2900-4. Epub 2008 Apr 8. PMID:18434152<ref>PMID:18434152</ref>
We describe synthesis and evaluation of a series of cyclic urea derivatives with hydroxylethylamine isostere. Modification of P3, P1, and P2' and combination of SAR display a &gt;100-fold increase in potency with good cellular activity (IC(50)=0.15microM) relative to the previously reported compound 3.


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


==Reference==
==See Also==
Synthesis, SAR, and X-ray structure of human BACE-1 inhibitors with cyclic urea derivatives., Park H, Min K, Kwak HS, Koo KD, Lim D, Seo SW, Choi JU, Platt B, Choi DY, Bioorg Med Chem Lett. 2008 May 1;18(9):2900-4. Epub 2008 Apr 8. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/18434152 18434152]
*[[Beta secretase 3D structures|Beta secretase 3D structures]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Memapsin 2]]
[[Category: Large Structures]]
[[Category: Single protein]]
[[Category: Min K]]
[[Category: Min, K.]]
[[Category: Alternative splicing]]
[[Category: Aspartyl protease]]
[[Category: Beta-secretase]]
[[Category: Glycoprotein]]
[[Category: Hydrolase]]
[[Category: Membrane]]
[[Category: Transmembrane]]
[[Category: Zymogen]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Jun  4 09:55:20 2008''
Retrieved from "https://proteopedia.org/3ckp"