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New page: left|200px<br /><applet load="1zoh" size="450" color="white" frame="true" align="right" spinBox="true" caption="1zoh, resolution 1.81Å" /> '''Crystal structure of...
 
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[[Image:1zoh.gif|left|200px]]<br /><applet load="1zoh" size="450" color="white" frame="true" align="right" spinBox="true"
caption="1zoh, resolution 1.81&Aring;" />
'''Crystal structure of protein kinase CK2 in complex with TBB-derivatives inhibitors'''<br />


==Overview==
==Crystal structure of protein kinase CK2 in complex with TBB-derivatives inhibitors==
CK2 is a very pleiotropic protein kinase whose high constitutive activity, is suspected to cooperate to neoplasia. Here, the crystal structure of the, complexes between CK2 and three selective tetrabromo-benzimidazole, derivatives inhibiting CK2 with Ki values between 40 and 400 nM are, presented. The ligands bind to the CK2 active site in a different way with, respect to the parent compound TBB. They enter more deeply into the, cavity, establishing halogen bonds with the backbone of Glu114 and Val116, in the hinge region. A detailed analysis of the interactions highlights a, major role of the hydrophobic effect in establishing the rank of potency, within this class of inhibitors and shows that polar interactions are, responsible for the different orientation of the molecules in the active, site.
<StructureSection load='1zoh' size='340' side='right'caption='[[1zoh]], [[Resolution|resolution]] 1.81&Aring;' scene=''>
== Structural highlights ==
<table><tr><td colspan='2'>[[1zoh]] is a 1 chain structure with sequence from [https://en.wikipedia.org/wiki/Zea_mays Zea mays]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=1ZOH OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=1ZOH 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]] 1.81&#8491;</td></tr>
<tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=K44:5,6,7,8-TETRABROMO-1-METHYL-2,3-DIHYDRO-1H-IMIDAZO[1,2-A]BENZIMIDAZOLE'>K44</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=1zoh FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=1zoh OCA], [https://pdbe.org/1zoh PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=1zoh RCSB], [https://www.ebi.ac.uk/pdbsum/1zoh PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=1zoh ProSAT]</span></td></tr>
</table>
== Function ==
[https://www.uniprot.org/uniprot/CSK2A_MAIZE CSK2A_MAIZE] Casein kinases are operationally defined by their preferential utilization of acidic proteins such as caseins as substrates. The alpha chain contains the catalytic site.
== 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/zo/1zoh_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=1zoh ConSurf].
<div style="clear:both"></div>


==About this Structure==
==See Also==
1ZOH is a [http://en.wikipedia.org/wiki/Single_protein Single protein] structure of sequence from [http://en.wikipedia.org/wiki/Zea_mays Zea mays] with NA, CL, K44 and EDO as [http://en.wikipedia.org/wiki/ligands ligands]. Active as [http://en.wikipedia.org/wiki/Non-specific_serine/threonine_protein_kinase Non-specific serine/threonine protein kinase], with EC number [http://www.brenda-enzymes.info/php/result_flat.php4?ecno=2.7.11.1 2.7.11.1] Full crystallographic information is available from [http://ispc.weizmann.ac.il/oca-bin/ocashort?id=1ZOH OCA].
*[[Casein kinase 3D structures|Casein kinase 3D structures]]
 
__TOC__
==Reference==
</StructureSection>
Inspecting the structure-activity relationship of protein kinase CK2 inhibitors derived from tetrabromo-benzimidazole., Battistutta R, Mazzorana M, Sarno S, Kazimierczuk Z, Zanotti G, Pinna LA, Chem Biol. 2005 Nov;12(11):1211-9. PMID:[http://ispc.weizmann.ac.il//pmbin/getpm?pmid=16298300 16298300]
[[Category: Large Structures]]
[[Category: Non-specific serine/threonine protein kinase]]
[[Category: Single protein]]
[[Category: Zea mays]]
[[Category: Zea mays]]
[[Category: Battistutta, R.]]
[[Category: Battistutta R]]
[[Category: Kazimierczuk, Z.]]
[[Category: Kazimierczuk Z]]
[[Category: Mazzorana, M.]]
[[Category: Mazzorana M]]
[[Category: Pinna, L.A.]]
[[Category: Pinna LA]]
[[Category: Sarno, S.]]
[[Category: Sarno S]]
[[Category: Zanotti, G.]]
[[Category: Zanotti G]]
[[Category: CL]]
[[Category: EDO]]
[[Category: K44]]
[[Category: NA]]
[[Category: inhibitors]]
[[Category: pharmacophore]]
[[Category: protein kinase ck2]]
[[Category: tbb]]
[[Category: tetrabromo-benzimidazole]]
 
''Page seeded by [http://ispc.weizmann.ac.il/oca OCA ] on Wed Nov 21 07:34:35 2007''

Latest revision as of 09:06, 14 February 2024

Crystal structure of protein kinase CK2 in complex with TBB-derivatives inhibitors

1zoh, resolution 1.81Å

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