2vo0

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[[Image:2vo0.png|left|200px]]
 
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{{STRUCTURE_2vo0| PDB=2vo0 | SCENE= }}
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==Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine==
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<StructureSection load='2vo0' size='340' side='right'caption='[[2vo0]], [[Resolution|resolution]] 1.94&Aring;' scene=''>
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== Structural highlights ==
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<table><tr><td colspan='2'>[[2vo0]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Bos_taurus Bos taurus] and [https://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VO0 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2VO0 FirstGlance]. <br>
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</td></tr><tr id='method'><td class="sblockLbl"><b>[[Empirical_models|Method:]]</b></td><td class="sblockDat" id="methodDat">X-ray diffraction, [[Resolution|Resolution]] 1.94&#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=CL:CHLORIDE+ION'>CL</scene>, <scene name='pdbligand=EDO:1,2-ETHANEDIOL'>EDO</scene>, <scene name='pdbligand=M03:1-[4-(4-CHLOROPHENYL)-1-(7H-PYRROLO[2,3-D]PYRIMIDIN-4-YL)PIPERIDIN-4-YL]METHANAMINE'>M03</scene>, <scene name='pdbligand=MRD:(4R)-2-METHYLPENTANE-2,4-DIOL'>MRD</scene>, <scene name='pdbligand=SEP:PHOSPHOSERINE'>SEP</scene>, <scene name='pdbligand=TPO:PHOSPHOTHREONINE'>TPO</scene></td></tr>
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<tr id='resources'><td class="sblockLbl"><b>Resources:</b></td><td class="sblockDat"><span class='plainlinks'>[https://proteopedia.org/fgij/fg.htm?mol=2vo0 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2vo0 OCA], [https://pdbe.org/2vo0 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2vo0 RCSB], [https://www.ebi.ac.uk/pdbsum/2vo0 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2vo0 ProSAT]</span></td></tr>
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</table>
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== Evolutionary Conservation ==
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[[Image:Consurf_key_small.gif|200px|right]]
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Check<jmol>
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<jmolCheckbox>
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<scriptWhenChecked>; select protein; define ~consurf_to_do selected; consurf_initial_scene = true; script "/wiki/ConSurf/vo/2vo0_consurf.spt"</scriptWhenChecked>
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<scriptWhenUnchecked>script /wiki/extensions/Proteopedia/spt/initialview03.spt</scriptWhenUnchecked>
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<text>to colour the structure by Evolutionary Conservation</text>
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</jmolCheckbox>
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</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=2vo0 ConSurf].
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<div style="clear:both"></div>
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<div style="background-color:#fffaf0;">
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== Publication Abstract from PubMed ==
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Fragment-based screening identified 7-azaindole as a protein kinase B inhibitor scaffold. Fragment elaboration using iterative crystallography of inhibitor-PKA-PKB chimera complexes efficiently guided improvements in the potency and selectivity of the compounds, resulting in the identification of nanomolar 6-(piperidin-1-yl)purine, 4-(piperidin-1-yl)-7-azaindole, and 4-(piperidin-1-yl)pyrrolo[2,3- d]pyrimidine inhibitors of PKBbeta with antiproliferative activity and showing pathway inhibition in cells. A divergence in the binding mode was seen between 4-aminomethylpiperidine and 4-aminopiperidine containing molecules. Selectivity for PKB vs PKA was observed with 4-aminopiperidine derivatives, and the most PKB-selective inhibitor (30-fold) showed significantly different bound conformations between PKA and PKA-PKB chimera.
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===STRUCTURE OF PKA-PKB CHIMERA COMPLEXED WITH C-(4-(4-CHLOROPHENYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PIPERIDIN-4-YL)METHYLAMINE===
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Identification of 4-(4-Aminopiperidin-1-yl)-7H-pyrrolo[2,3-d]pyrimidines as Selective Inhibitors of Protein Kinase B through Fragment Elaboration.,Caldwell JJ, Davies TG, Donald A, McHardy T, Rowlands MG, Aherne GW, Hunter LK, Taylor K, Ruddle R, Raynaud FI, Verdonk M, Workman P, Garrett MD, Collins I J Med Chem. 2008 Apr 10;51(7):2147-57. Epub 2008 Mar 18. PMID:18345609<ref>PMID:18345609</ref>
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{{ABSTRACT_PUBMED_18345609}}
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From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
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</div>
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==About this Structure==
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<div class="pdbe-citations 2vo0" style="background-color:#fffaf0;"></div>
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[[2vo0]] is a 2 chain structure with sequence from [http://en.wikipedia.org/wiki/Bos_taurus Bos taurus]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2VO0 OCA].
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==See Also==
==See Also==
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*[[CAMP-dependent protein kinase|CAMP-dependent protein kinase]]
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*[[CAMP-dependent protein kinase 3D structures|CAMP-dependent protein kinase 3D structures]]
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== References ==
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==Reference==
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<references/>
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<ref group="xtra">PMID:018345609</ref><references group="xtra"/>
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__TOC__
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</StructureSection>
[[Category: Bos taurus]]
[[Category: Bos taurus]]
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[[Category: CAMP-dependent protein kinase]]
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[[Category: Homo sapiens]]
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[[Category: Aherne, G W.]]
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[[Category: Large Structures]]
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[[Category: Caldwell, J J.]]
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[[Category: Aherne GW]]
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[[Category: Collins, I.]]
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[[Category: Caldwell JJ]]
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[[Category: Davies, T G.]]
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[[Category: Collins I]]
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[[Category: Donald, A.]]
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[[Category: Davies TG]]
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[[Category: Garrett, M D.]]
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[[Category: Donald A]]
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[[Category: Hunter, L K.]]
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[[Category: Garrett MD]]
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[[Category: Mchardy, T.]]
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[[Category: Hunter LK]]
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[[Category: Raynaud, F I.]]
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[[Category: McHardy T]]
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[[Category: Rowlands, M G.]]
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[[Category: Raynaud FI]]
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[[Category: Ruddle, R.]]
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[[Category: Rowlands MG]]
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[[Category: Taylor, K.]]
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[[Category: Ruddle R]]
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[[Category: Verdonk, M.]]
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[[Category: Taylor K]]
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[[Category: Workman, P.]]
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[[Category: Verdonk M]]
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[[Category: Atp-binding]]
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[[Category: Workman P]]
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[[Category: Camp]]
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[[Category: Kinase]]
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[[Category: Lipoprotein]]
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[[Category: Myristate]]
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[[Category: Nucleotide-binding]]
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[[Category: Nucleus]]
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[[Category: Phosphoprotein]]
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[[Category: Protein kinase inhibitor]]
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[[Category: Serine/threonine-protein kinase]]
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[[Category: Transferase]]
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Current revision

Structure of PKA-PKB chimera complexed with C-(4-(4-Chlorophenyl)-1-(7H-pyrrolo(2,3-d)pyrimidin-4-yl)piperidin-4-yl)methylamine

PDB ID 2vo0

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