3msk: Difference between revisions

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


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==Fragment Based Discovery and Optimisation of BACE-1 Inhibitors==
The line below this paragraph, containing "STRUCTURE_3msk", creates the "Structure Box" on the page.
<StructureSection load='3msk' size='340' side='right'caption='[[3msk]], [[Resolution|resolution]] 2.00&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'>[[3msk]] is a 1 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=3MSK OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=3MSK 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]] 2&#8491;</td></tr>
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<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=EV4:4-(2-AMINO-5-CHLORO-1H-BENZIMIDAZOL-1-YL)-N-CYCLOHEXYL-N-METHYLBUTANAMIDE'>EV4</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene>, <scene name='pdbligand=IOD:IODIDE+ION'>IOD</scene></td></tr>
{{STRUCTURE_3msk|  PDB=3msk  |  SCENE= }}
<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=3msk FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3msk OCA], [https://pdbe.org/3msk PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=3msk RCSB], [https://www.ebi.ac.uk/pdbsum/3msk PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=3msk 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/ms/3msk_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=3msk ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
A novel series of 2-aminobenzimidazole inhibitors of BACE1 has been discovered using fragment-based drug discovery (FBDD) techniques. The rapid optimization of these inhibitors using structure-guided medicinal chemistry is discussed.


===Fragment Based Discovery and Optimisation of BACE-1 Inhibitors===
Fragment-based discovery and optimization of BACE1 inhibitors.,Madden J, Dod JR, Godemann R, Kraemer J, Smith M, Biniszkiewicz M, Hallett DJ, Barker J, Dyekjaer JD, Hesterkamp T Bioorg Med Chem Lett. 2010 Sep 1;20(17):5329-33. Epub 2010 Jun 27. PMID:20656487<ref>PMID:20656487</ref>


 
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
The line below this paragraph, {{ABSTRACT_PUBMED_20656487}}, adds the Publication Abstract to the page
<div class="pdbe-citations 3msk" style="background-color:#fffaf0;"></div>
(as it appears on PubMed at http://www.pubmed.gov), where 20656487 is the PubMed ID number.
-->
{{ABSTRACT_PUBMED_20656487}}
 
==About this Structure==
[[3msk]] is a 1 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=3MSK OCA].


==See Also==
==See Also==
*[[Beta secretase]]
*[[Beta secretase 3D structures|Beta secretase 3D structures]]
 
== References ==
==Reference==
<references/>
<ref group="xtra">PMID:020656487</ref><references group="xtra"/>
__TOC__
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Memapsin 2]]
[[Category: Large Structures]]
[[Category: Barker, J.]]
[[Category: Barker J]]
[[Category: Godemann, R.]]
[[Category: Godemann R]]
[[Category: Hallett, D.]]
[[Category: Hallett D]]
[[Category: Kraemer, J.]]
[[Category: Kraemer J]]
[[Category: Madden, J M.]]
[[Category: Madden JM]]
[[Category: Smith, M A]]
[[Category: Smith MA]]

Latest revision as of 10:11, 6 November 2024

Fragment Based Discovery and Optimisation of BACE-1 Inhibitors

3msk, resolution 2.00Å

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