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[[Image:2uw6.jpg|left|200px]]


{{Structure
==Structure of PKA-PKB chimera complexed with (S)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine==
|PDB= 2uw6 |SIZE=350|CAPTION= <scene name='initialview01'>2uw6</scene>, resolution 2.23&Aring;
<StructureSection load='2uw6' size='340' side='right'caption='[[2uw6]], [[Resolution|resolution]] 2.23&Aring;' scene=''>
|SITE= <scene name='pdbsite=AC1:Gvo+Binding+Site+For+Chain+A'>AC1</scene>
== Structural highlights ==
|LIGAND= <scene name='pdbligand=GVO:(2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE'>GVO</scene>
<table><tr><td colspan='2'>[[2uw6]] is a 2 chain structure with sequence from [https://en.wikipedia.org/wiki/Bovin Bovin]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2UW6 OCA]. For a <b>guided tour on the structure components</b> use [https://proteopedia.org/fgij/fg.htm?mol=2UW6 FirstGlance]. <br>
|ACTIVITY=  
</td></tr><tr id='ligand'><td class="sblockLbl"><b>[[Ligand|Ligands:]]</b></td><td class="sblockDat" id="ligandDat"><scene name='pdbligand=GVO:(2S)-2-(4-CHLOROPHENYL)-2-[4-(1H-PYRAZOL-4-YL)PHENYL]ETHANAMINE'>GVO</scene></td></tr>
|GENE=  
<tr id='NonStdRes'><td class="sblockLbl"><b>[[Non-Standard_Residue|NonStd Res:]]</b></td><td class="sblockDat"><scene name='pdbligand=SEP:PHOSPHOSERINE'>SEP</scene>, <scene name='pdbligand=TPO:PHOSPHOTHREONINE'>TPO</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;'>[[1cmk|1cmk]], [[1xh4|1xh4]], [[1xh5|1xh5]], [[1xh6|1xh6]], [[1xh7|1xh7]], [[1xh8|1xh8]], [[1xh9|1xh9]], [[1xha|1xha]], [[1ydr|1ydr]], [[2c1a|2c1a]], [[2c1b|2c1b]], [[2f7e|2f7e]], [[2gni|2gni]], [[2jds|2jds]], [[2jdt|2jdt]], [[2jdv|2jdv]], [[1kmu|1kmu]], [[1kmw|1kmw]], [[1q24|1q24]], [[1q61|1q61]], [[1q62|1q62]], [[1q8t|1q8t]], [[1q8u|1q8u]], [[1q8w|1q8w]], [[1smh|1smh]], [[1stc|1stc]], [[1sve|1sve]], [[1svg|1svg]], [[1svh|1svh]], [[1szm|1szm]], [[1veb|1veb]], [[1yds|1yds]], [[1ydt|1ydt]], [[2gfc|2gfc]], [[2gnf|2gnf]], [[2gng|2gng]], [[2gnh|2gnh]], [[2gnj|2gnj]], [[2gnl|2gnl]], [[2uvx|2uvx]], [[2uvy|2uvy]], [[2uvz|2uvz]], [[2uw0|2uw0]], [[2uw3|2uw3]], [[2uw4|2uw4]], [[2uw5|2uw5]], [[2uw7|2uw7]], [[2uw8|2uw8]], [[2uw9|2uw9]]</div></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=2uw6 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2uw6 OCA], [https://pdbe.org/2uw6 PDBe], [https://www.rcsb.org/pdb/explore.do?structureId=2uw6 RCSB], [https://www.ebi.ac.uk/pdbsum/2uw6 PDBsum], [https://prosat.h-its.org/prosat/prosatexe?pdbcode=2uw6 ProSAT]</span></td></tr>
</table>
== Function ==
[[https://www.uniprot.org/uniprot/IPKA_HUMAN IPKA_HUMAN]] Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains.
== 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/uw/2uw6_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=2uw6 ConSurf].
<div style="clear:both"></div>
<div style="background-color:#fffaf0;">
== Publication Abstract from PubMed ==
Using fragment-based screening techniques, 5-methyl-4-phenyl-1H-pyrazole (IC50 80 microM) was identified as a novel, low molecular weight inhibitor of protein kinase B (PKB). Herein we describe the rapid elaboration of highly potent and ligand efficient analogues using a fragment growing approach. Iterative structure-based design was supported by protein-ligand structure determinations using a PKA-PKB "chimera" and a final protein-ligand structure of a lead compound in PKBbeta itself.


'''STRUCTURE OF PKA-PKB CHIMERA COMPLEXED WITH (S)-2-(4-CHLORO-PHENYL)-2-(4-1H-PYRAZOL-4-YL)-PHENYL)-ETHYLAMINE'''
Identification of inhibitors of protein kinase B using fragment-based lead discovery.,Saxty G, Woodhead SJ, Berdini V, Davies TG, Verdonk ML, Wyatt PG, Boyle RG, Barford D, Downham R, Garrett MD, Carr RA J Med Chem. 2007 May 17;50(10):2293-6. Epub 2007 Apr 24. PMID:17451234<ref>PMID:17451234</ref>


From MEDLINE&reg;/PubMed&reg;, a database of the U.S. National Library of Medicine.<br>
</div>
<div class="pdbe-citations 2uw6" style="background-color:#fffaf0;"></div>


==About this Structure==
==See Also==
2UW6 is a [[Protein complex]] structure of sequences 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=2UW6 OCA].
*[[CAMP-dependent protein kinase 3D structures|CAMP-dependent protein kinase 3D structures]]
[[Category: Bos taurus]]
== References ==
[[Category: Protein complex]]
<references/>
[[Category: Barford, D.]]
__TOC__
[[Category: Berdini, V.]]
</StructureSection>
[[Category: Boyle, R G.]]
[[Category: Bovin]]
[[Category: Carr, R A.]]
[[Category: Large Structures]]
[[Category: Davies, T G.]]
[[Category: Barford, D]]
[[Category: Downham, R.]]
[[Category: Berdini, V]]
[[Category: Garrett, M D.]]
[[Category: Boyle, R G]]
[[Category: Saxty, G.]]
[[Category: Carr, R A]]
[[Category: Verdonk, M L.]]
[[Category: Davies, T G]]
[[Category: Woodhead, S J.]]
[[Category: Downham, R]]
[[Category: Wyatt, P G.]]
[[Category: Garrett, M D]]
[[Category: GVO]]
[[Category: Saxty, G]]
[[Category: atp-binding]]
[[Category: Verdonk, M L]]
[[Category: camp]]
[[Category: Woodhead, S J]]
[[Category: kinase]]
[[Category: Wyatt, P G]]
[[Category: lipoprotein]]
[[Category: Atp-binding]]
[[Category: myristate]]
[[Category: Camp]]
[[Category: nuclear protein]]
[[Category: Kinase]]
[[Category: nucleotide-binding]]
[[Category: Lipoprotein]]
[[Category: phosphorylation]]
[[Category: Myristate]]
[[Category: protein kinase inhibitor]]
[[Category: Nuclear protein]]
[[Category: serine/threonine-protein kinase]]
[[Category: Nucleotide-binding]]
[[Category: transferase]]
[[Category: Phosphorylation]]
[[Category: transferase/inhibitor complex]]
[[Category: Protein kinase inhibitor]]
 
[[Category: Serine/threonine-protein kinase]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Thu Mar 20 18:40:30 2008''
[[Category: Transferase]]
[[Category: Transferase-inhibitor complex]]
[[Category: Transferase/inhibitor]]

Latest revision as of 15:31, 23 March 2022

Structure of PKA-PKB chimera complexed with (S)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamineStructure of PKA-PKB chimera complexed with (S)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine

Structural highlights

2uw6 is a 2 chain structure with sequence from Bovin. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance.
Ligands:
NonStd Res:,
Resources:FirstGlance, OCA, PDBe, RCSB, PDBsum, ProSAT

Function

[IPKA_HUMAN] Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulatory chains.

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

Using fragment-based screening techniques, 5-methyl-4-phenyl-1H-pyrazole (IC50 80 microM) was identified as a novel, low molecular weight inhibitor of protein kinase B (PKB). Herein we describe the rapid elaboration of highly potent and ligand efficient analogues using a fragment growing approach. Iterative structure-based design was supported by protein-ligand structure determinations using a PKA-PKB "chimera" and a final protein-ligand structure of a lead compound in PKBbeta itself.

Identification of inhibitors of protein kinase B using fragment-based lead discovery.,Saxty G, Woodhead SJ, Berdini V, Davies TG, Verdonk ML, Wyatt PG, Boyle RG, Barford D, Downham R, Garrett MD, Carr RA J Med Chem. 2007 May 17;50(10):2293-6. Epub 2007 Apr 24. PMID:17451234[1]

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

See Also

References

  1. ↑ Saxty G, Woodhead SJ, Berdini V, Davies TG, Verdonk ML, Wyatt PG, Boyle RG, Barford D, Downham R, Garrett MD, Carr RA. Identification of inhibitors of protein kinase B using fragment-based lead discovery. J Med Chem. 2007 May 17;50(10):2293-6. Epub 2007 Apr 24. PMID:17451234 doi:10.1021/jm070091b

2uw6, resolution 2.23Å

Drag the structure with the mouse to rotate

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