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{{Seed}}
[[Image:2uw6.png|left|200px]]


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==Structure of PKA-PKB chimera complexed with (S)-2-(4-chloro-phenyl)- 2-(4-1H-pyrazol-4-yl)-phenyl)-ethylamine==
The line below this paragraph, containing "STRUCTURE_2uw6", creates the "Structure Box" on the page.
<StructureSection load='2uw6' size='340' side='right'caption='[[2uw6]], [[Resolution|resolution]] 2.23&Aring;' scene=''>
You may change the PDB parameter (which sets the PDB file loaded into the applet)
== Structural highlights ==
or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
<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>
or leave the SCENE parameter empty for the default display.
</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>
-->
<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>
{{STRUCTURE_2uw6|  PDB=2uw6  |  SCENE= }}
<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>


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==See Also==
The line below this paragraph, {{ABSTRACT_PUBMED_17451234}}, adds the Publication Abstract to the page
*[[CAMP-dependent protein kinase 3D structures|CAMP-dependent protein kinase 3D structures]]
(as it appears on PubMed at http://www.pubmed.gov), where 17451234 is the PubMed ID number.
== References ==
-->
<references/>
{{ABSTRACT_PUBMED_17451234}}
__TOC__
 
</StructureSection>
==About this Structure==
[[Category: Bovin]]
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].
[[Category: Large Structures]]
 
[[Category: Barford, D]]
==Reference==
[[Category: Berdini, V]]
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:[http://www.ncbi.nlm.nih.gov/pubmed/17451234 17451234]
[[Category: Boyle, R G]]
[[Category: Bos taurus]]
[[Category: Carr, R A]]
[[Category: Protein complex]]
[[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: Saxty, G.]]
[[Category: Verdonk, M L.]]
[[Category: Woodhead, S J.]]
[[Category: Wyatt, P G.]]
[[Category: Atp-binding]]
[[Category: Atp-binding]]
[[Category: Camp]]
[[Category: Camp]]
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[[Category: Serine/threonine-protein kinase]]
[[Category: Serine/threonine-protein kinase]]
[[Category: Transferase]]
[[Category: Transferase]]
[[Category: Transferase/inhibitor complex]]
[[Category: Transferase-inhibitor complex]]
 
[[Category: Transferase/inhibitor]]
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Fri Jul 11 13:11:57 2008''

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

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