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[[Image:2by4.gif|left|200px]]<br /><applet load="2by4" size="350" color="white" frame="true" align="right" spinBox="true"
caption="2by4, resolution 3.30&Aring;" />
'''SR CA(2+)-ATPASE IN THE HNE2 STATE COMPLEXED WITH THE THAPSIGARGIN DERIVATIVE BOC-12ADT.'''<br />


==Overview==
==SR Ca(2+)-ATPase in the HnE2 state complexed with the thapsigargin derivative Boc-12ADT.==
An analysis of the binding of the, 8-O-N-tert-butoxycarbonyl-12-aminododecanoyl derivative of, 8-O-debutanoylthapsigargin to the target molecule, the SERCA pump, has, revealed the importance of the length and flexibility of the side chain, attached to O-8. Based on the analysis a series of analogues to the, 2-unsubstituted analogue trilobolide has been constructed and shown to be, equipotent with thapsigargin as SERCA inhibitors. Only the, 12-Boc-aminododecaonoyl derivative, however, was found to be apoptotic.
<StructureSection load='2by4' size='340' side='right'caption='[[2by4]], [[Resolution|resolution]] 3.30&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[2by4]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Oryctolagus_cuniculus Oryctolagus cuniculus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2BY4 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2BY4 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]] 3.3&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=ACP:PHOSPHOMETHYLPHOSPHONIC+ACID+ADENYLATE+ESTER'>ACP</scene>, <scene name='pdbligand=AD4:(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-(acetyloxy)-3,3a-dihydroxy-3,6,9-trimethyl-8-{[(2Z)-2-methylbut-2-enoyl]oxy}-7-(octanoyloxy)-2-oxo-2,3,3a,4,5,6,6a,7,8,9b-decahydroazuleno[4,5-b]furan-4-yl+12-[(tert-butoxycarbonyl)amino]dodecanoate'>AD4</scene>, <scene name='pdbligand=MG:MAGNESIUM+ION'>MG</scene>, <scene name='pdbligand=NA:SODIUM+ION'>NA</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=2by4 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2by4 OCA], [https://pdbe.org/2by4 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2by4 RCSB], [https://www.ebi.ac.uk/pdbsum/2by4 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2by4 ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/AT2A1_RABIT AT2A1_RABIT] This magnesium-dependent enzyme catalyzes the hydrolysis of ATP coupled with the translocation of calcium from the cytosol to the sarcoplasmic reticulum lumen. Contributes to calcium sequestration involved in muscular excitation/contraction (By similarity).
== 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/by/2by4_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=2by4 ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
An analysis of the binding of the 8-O-N-tert-butoxycarbonyl-12-aminododecanoyl derivative of 8-O-debutanoylthapsigargin to the target molecule, the SERCA pump, has revealed the importance of the length and flexibility of the side chain attached to O-8. Based on the analysis a series of analogues to the 2-unsubstituted analogue trilobolide has been constructed and shown to be equipotent with thapsigargin as SERCA inhibitors. Only the 12-Boc-aminododecaonoyl derivative, however, was found to be apoptotic.


==About this Structure==
Natural products as starting materials for development of second-generation SERCA inhibitors targeted towards prostate cancer cells.,Sohoel H, Jensen AM, Moller JV, Nissen P, Denmeade SR, Isaacs JT, Olsen CE, Christensen SB Bioorg Med Chem. 2006 Apr 15;14(8):2810-5. Epub 2006 Jan 10. PMID:16412648<ref>PMID:16412648</ref>
2BY4 is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Oryctolagus_cuniculus Oryctolagus cuniculus] with <scene name='pdbligand=MG:'>MG</scene>, <scene name='pdbligand=NA:'>NA</scene>, <scene name='pdbligand=AD4:'>AD4</scene> and <scene name='pdbligand=ACP:'>ACP</scene> as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Calcium-transporting_ATPase Calcium-transporting ATPase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=3.6.3.8 3.6.3.8] Known structural/functional Site: <scene name='pdbsite=AC1:Na+Binding+Site+For+Chain+A'>AC1</scene>. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2BY4 OCA].


==Reference==
From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
Natural products as starting materials for development of second-generation SERCA inhibitors targeted towards prostate cancer cells., Sohoel H, Jensen AM, Moller JV, Nissen P, Denmeade SR, Isaacs JT, Olsen CE, Christensen SB, Bioorg Med Chem. 2006 Apr 15;14(8):2810-5. Epub 2006 Jan 10. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16412648 16412648]
</div>
[[Category: Calcium-transporting ATPase]]
<div class="pdbe-citations 2by4" style="background-color:#fffaf0;"></div>
 
==See Also==
*[[ATPase 3D structures|ATPase 3D structures]]
== References ==
<references/>
__TOC__
</StructureSection>
[[Category: Large Structures]]
[[Category: Oryctolagus cuniculus]]
[[Category: Oryctolagus cuniculus]]
[[Category: Single protein]]
[[Category: Christensen SB]]
[[Category: Christensen, S.B.]]
[[Category: Denmeade SR]]
[[Category: Denmeade, S.R.]]
[[Category: Isaacs JT]]
[[Category: Isaacs, J.T.]]
[[Category: Jensen AL]]
[[Category: Jensen, A.L.]]
[[Category: Moller JV]]
[[Category: Moller, J.V.]]
[[Category: Nissen P]]
[[Category: Nissen, P.]]
[[Category: Olsen CE]]
[[Category: Olsen, C.E.]]
[[Category: Soehoel H]]
[[Category: Soehoel, H.]]
[[Category: ACP]]
[[Category: AD4]]
[[Category: MG]]
[[Category: NA]]
[[Category: atp-binding]]
[[Category: ca2+-atpase]]
[[Category: calcium]]
[[Category: calcium transport]]
[[Category: endoplasmic reticulum]]
[[Category: hydrolase]]
[[Category: ion transport]]
[[Category: magnesium]]
[[Category: metal-binding]]
[[Category: multigene family]]
[[Category: nucleotide-binding]]
[[Category: p-type atpase]]
[[Category: phosphorylation]]
[[Category: prostate cancer]]
[[Category: sarcoplasmic reticulum]]
[[Category: serca]]
[[Category: thapsigargin]]
[[Category: transmembrane]]
[[Category: transport]]
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Sun Feb  3 10:29:12 2008''

Latest revision as of 09:02, 6 November 2024

SR Ca(2+)-ATPase in the HnE2 state complexed with the thapsigargin derivative Boc-12ADT.

2by4, resolution 3.30Å

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