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[[Image:2viy.jpg|left|200px]]
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{{STRUCTURE_2viy|  PDB=2viy  |  SCENE=  }}
'''HUMAN BACE-1 IN COMPLEX WITH N-((1S,2R)-3-(((1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL)AMINO)-2-HYDROXY-1-(PHENYLMETHYL)PROPYL)-3-(PENTYLSULFONYL)BENZAMIDE'''


==Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(pentylsulfonyl)benzamide==
<StructureSection load='2viy' size='340' side='right'caption='[[2viy]], [[Resolution|resolution]] 1.82&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[2viy]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Human Human]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VIY OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2VIY FirstGlance]. <br>
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=VG3:N-[(1S,2R)-1-BENZYL-3-{[(1S)-2-(CYCLOHEXYLAMINO)-1-METHYL-2-OXOETHYL]AMINO}-2-HYDROXYPROPYL]-3-(PENTYLSULFONYL)BENZAMIDE'>VG3</scene></td></tr>
<tr id='related'><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat"><div style='overflow: auto; max-height: 3em;'>[[1tqf|1tqf]], [[1xn3|1xn3]], [[1m4h|1m4h]], [[1xn2|1xn2]], [[2vie|2vie]], [[2va6|2va6]], [[2b8l|2b8l]], [[1ym4|1ym4]], [[2va5|2va5]], [[1sgz|1sgz]], [[1ujk|1ujk]], [[2b8v|2b8v]], [[1fkn|1fkn]], [[1xs7|1xs7]], [[2vij|2vij]], [[2va7|2va7]], [[1ym2|1ym2]], [[1py1|1py1]], [[1w50|1w50]], [[1ujj|1ujj]], [[1w51|1w51]], [[2viz|2viz]]</div></td></tr>
<tr id='activity'><td class="sblockLbl"><b>Activity:</b></td><td class="sblockDat"><span class='plainlinks'>[https://en.wikipedia.org/wiki/Memapsin_2 Memapsin 2], with EC number [https://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.4.23.46 3.4.23.46] </span></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=2viy FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2viy OCA], [https://pdbe.org/2viy PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2viy RCSB], [https://www.ebi.ac.uk/pdbsum/2viy PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2viy 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/vi/2viy_consurf.spt"</scriptWhenChecked>
    <scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview01.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=2viy ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Inhibition of the aspartyl protease BACE-1 has the potential to deliver a disease-modifying therapy for Alzheimer's disease. Herein, is described the lead generation effort which resulted, with the support of X-ray crystallography, in the discovery of potent inhibitors based on a hydroxy ethylamine (HEA) transition-state mimetic. These inhibitors were capable of lowering amyloid production in a cell-based assay.


==Overview==
BACE-1 inhibitors part 1: identification of novel hydroxy ethylamines (HEAs).,Clarke B, Demont E, Dingwall C, Dunsdon R, Faller A, Hawkins J, Hussain I, MacPherson D, Maile G, Matico R, Milner P, Mosley J, Naylor A, O'Brien A, Redshaw S, Riddell D, Rowland P, Soleil V, Smith KJ, Stanway S, Stemp G, Sweitzer S, Theobald P, Vesey D, Walter DS, Ward J, Wayne G Bioorg Med Chem Lett. 2008 Feb 1;18(3):1011-6. Epub 2007 Dec 15. PMID:18171614<ref>PMID:18171614</ref>
Inhibition of the aspartyl protease BACE-1 has the potential to deliver a disease-modifying therapy for Alzheimer's disease. Herein, is described the lead generation effort which resulted, with the support of X-ray crystallography, in the discovery of potent inhibitors based on a hydroxy ethylamine (HEA) transition-state mimetic. These inhibitors were capable of lowering amyloid production in a cell-based assay.


==About this Structure==
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
2VIY 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=2VIY OCA].
</div>
<div class="pdbe-citations 2viy" style="background-color:#fffaf0;"></div>


==Reference==
==See Also==
BACE-1 inhibitors part 1: identification of novel hydroxy ethylamines (HEAs)., Clarke B, Demont E, Dingwall C, Dunsdon R, Faller A, Hawkins J, Hussain I, MacPherson D, Maile G, Matico R, Milner P, Mosley J, Naylor A, O'Brien A, Redshaw S, Riddell D, Rowland P, Soleil V, Smith KJ, Stanway S, Stemp G, Sweitzer S, Theobald P, Vesey D, Walter DS, Ward J, Wayne G, Bioorg Med Chem Lett. 2008 Feb 1;18(3):1011-6. Epub 2007 Dec 15. PMID:[http://www.ncbi.nlm.nih.gov/pubmed/18171614 18171614]
*[[Beta secretase 3D structures|Beta secretase 3D structures]]
[[Category: Homo sapiens]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Human]]
[[Category: Large Structures]]
[[Category: Memapsin 2]]
[[Category: Memapsin 2]]
[[Category: Single protein]]
[[Category: Brien, A O]]
[[Category: Brien, A O.]]
[[Category: Clarke, B]]
[[Category: Clarke, B.]]
[[Category: Demont, E]]
[[Category: Demont, E.]]
[[Category: Dingwall, C]]
[[Category: Dingwall, C.]]
[[Category: Dunsdon, R]]
[[Category: Dunsdon, R.]]
[[Category: Faller, A]]
[[Category: Faller, A.]]
[[Category: Hawkins, J]]
[[Category: Hawkins, J.]]
[[Category: Hussain, I]]
[[Category: Hussain, I.]]
[[Category: MacPherson, D]]
[[Category: Macpherson, D.]]
[[Category: Maile, G]]
[[Category: Maile, G.]]
[[Category: Matico, R]]
[[Category: Matico, R.]]
[[Category: Milner, P]]
[[Category: Milner, P.]]
[[Category: Mosley, J]]
[[Category: Mosley, J.]]
[[Category: Naylor, A]]
[[Category: Naylor, A.]]
[[Category: Redshaw, S]]
[[Category: Redshaw, S.]]
[[Category: Riddell, D]]
[[Category: Riddell, D.]]
[[Category: Rowland, P]]
[[Category: Rowland, P.]]
[[Category: Smith, K]]
[[Category: Smith, K.]]
[[Category: Soleil, V]]
[[Category: Soleil, V.]]
[[Category: Stanway, S]]
[[Category: Stanway, S.]]
[[Category: Stemp, G]]
[[Category: Stemp, G.]]
[[Category: Sweitzer, S]]
[[Category: Sweitzer, S.]]
[[Category: Theobald, P]]
[[Category: Theobald, P.]]
[[Category: Vesey, D]]
[[Category: Vesey, D.]]
[[Category: Walter, D S]]
[[Category: Walter, D S.]]
[[Category: Ward, J]]
[[Category: Ward, J.]]
[[Category: Wayne, G]]
[[Category: Wayne, G.]]
[[Category: Alternative splicing]]
[[Category: Alternative splicing]]
[[Category: Asp-2]]
[[Category: Asp-2]]
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[[Category: Transmembrane]]
[[Category: Transmembrane]]
[[Category: Zymogen]]
[[Category: Zymogen]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun May  4 18:54:12 2008''

Latest revision as of 10:46, 7 July 2021

Human BACE-1 in complex with N-((1S,2R)-3-(((1S)-2-(cyclohexylamino)- 1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(pentylsulfonyl)benzamide

2viy, resolution 1.82Å

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