3hw1: Difference between revisions

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[[Image:3hw1.png|left|200px]]
==Structure of Bace (beta secretase) in complex with ligand EV2==
<StructureSection load='3hw1' size='340' side='right' caption='[[3hw1]], [[Resolution|resolution]] 2.48&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[3hw1]] 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=3HW1 OCA]. For a <b>guided tour on the structure components</b> use [http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=3HW1 FirstGlance]. <br>
</td></tr><tr><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat"><scene name='pdbligand=EV2:3-PYRROLIDIN-1-YLQUINOXALIN-2-AMINE'>EV2</scene>, <scene name='pdbligand=GOL:GLYCEROL'>GOL</scene><br>
<tr><td class="sblockLbl"><b>[[Related_structure|Related:]]</b></td><td class="sblockDat">[[3hvg|3hvg]]</td></tr>
<tr><td class="sblockLbl"><b>[[Gene|Gene:]]</b></td><td class="sblockDat">BACE1 ([http://www.ncbi.nlm.nih.gov/Taxonomy/Browser/wwwtax.cgi?mode=Info&srchmode=5&id=9606 Homo sapiens])</td></tr>
<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>
<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=3hw1 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=3hw1 OCA], [http://www.rcsb.org/pdb/explore.do?structureId=3hw1 RCSB], [http://www.ebi.ac.uk/pdbsum/3hw1 PDBsum]</span></td></tr>
<table>
== 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/hw/3hw1_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/chain_selection.php?pdb_ID=2ata ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Novel nonpeptidic inhibitors of beta-secretase (BACE1) have been discovered by employing a fragment-based biochemical screening approach. A diverse library of 20000 low-molecular weight compounds were screened and yielded 26 novel hits that were confirmed by biochemical and surface plasmon resonance secondary assays. We describe here fragment inhibitors cocrystallized with BACE1 in a flap open and flap closed conformation as determined by X-ray crystallography.


{{STRUCTURE_3hw1|  PDB=3hw1  |  SCENE=  }}
Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays.,Godemann R, Madden J, Kramer J, Smith M, Fritz U, Hesterkamp T, Barker J, Hoppner S, Hallett D, Cesura A, Ebneth A, Kemp J Biochemistry. 2009 Oct 23. PMID:19799414<ref>PMID:19799414</ref>


===Structure of Bace (beta secretase) in complex with ligand EV2===
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
 
</div>
{{ABSTRACT_PUBMED_19799414}}
 
==About this Structure==
[[3hw1]] 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=3HW1 OCA].


==See Also==
==See Also==
*[[Beta secretase|Beta secretase]]
*[[Beta secretase|Beta secretase]]
 
== References ==
==Reference==
<references/>
<ref group="xtra">PMID:019799414</ref><references group="xtra"/>
__TOC__
</StructureSection>
[[Category: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Memapsin 2]]
[[Category: Memapsin 2]]

Revision as of 16:27, 29 September 2014

Structure of Bace (beta secretase) in complex with ligand EV2Structure of Bace (beta secretase) in complex with ligand EV2

Structural highlights

3hw1 is a 3 chain structure with sequence from Homo sapiens. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Ligands:,
Related:3hvg
Gene:BACE1 (Homo sapiens)
Activity:Memapsin 2, with EC number 3.4.23.46
Resources:FirstGlance, OCA, RCSB, PDBsum

Evolutionary Conservation

Check, as determined by ConSurfDB. You may read the explanation of the method and the full data available from ConSurf.

Publication Abstract from PubMed

Novel nonpeptidic inhibitors of beta-secretase (BACE1) have been discovered by employing a fragment-based biochemical screening approach. A diverse library of 20000 low-molecular weight compounds were screened and yielded 26 novel hits that were confirmed by biochemical and surface plasmon resonance secondary assays. We describe here fragment inhibitors cocrystallized with BACE1 in a flap open and flap closed conformation as determined by X-ray crystallography.

Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays.,Godemann R, Madden J, Kramer J, Smith M, Fritz U, Hesterkamp T, Barker J, Hoppner S, Hallett D, Cesura A, Ebneth A, Kemp J Biochemistry. 2009 Oct 23. PMID:19799414[1]

From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine.

See Also

References

  1. ↑ Godemann R, Madden J, Kramer J, Smith M, Fritz U, Hesterkamp T, Barker J, Hoppner S, Hallett D, Cesura A, Ebneth A, Kemp J. Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays. Biochemistry. 2009 Oct 23. PMID:19799414 doi:10.1021/bi901061a

3hw1, resolution 2.48Å

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