2uw9: Difference between revisions

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[[Image:2uw9.gif|left|200px]]
[[Image:2uw9.gif|left|200px]]


{{Structure
<!--
|PDB= 2uw9 |SIZE=350|CAPTION= <scene name='initialview01'>2uw9</scene>, resolution 2.10&Aring;
The line below this paragraph, containing "STRUCTURE_2uw9", creates the "Structure Box" on the page.
|SITE= <scene name='pdbsite=AC1:Gvp+Binding+Site+For+Chain+A'>AC1</scene>
You may change the PDB parameter (which sets the PDB file loaded into the applet)  
|LIGAND= <scene name='pdbligand=GVP:4-(4-CHLOROPHENYL)-4-[4-(1H-PYRAZOL-4-YL)PHENYL]PIPERIDINE'>GVP</scene>, <scene name='pdbligand=TPO:PHOSPHOTHREONINE'>TPO</scene>
or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
|ACTIVITY= <span class='plainlinks'>[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] </span>
or leave the SCENE parameter empty for the default display.
|GENE=  
-->
|DOMAIN=
{{STRUCTURE_2uw9| PDB=2uw9  | SCENE= }}  
|RELATEDENTRY=
|RESOURCES=<span class='plainlinks'>[http://oca.weizmann.ac.il/oca-docs/fgij/fg.htm?mol=2uw9 FirstGlance], [http://oca.weizmann.ac.il/oca-bin/ocaids?id=2uw9 OCA], [http://www.ebi.ac.uk/pdbsum/2uw9 PDBsum], [http://www.rcsb.org/pdb/explore.do?structureId=2uw9 RCSB]</span>
}}


'''STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4-CHLORO-PHENYL)-4-(4-(1H-PYRAZOL-4-YL)-PHENYL)-PIPERIDINE'''
'''STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4-CHLORO-PHENYL)-4-(4-(1H-PYRAZOL-4-YL)-PHENYL)-PIPERIDINE'''


==Overview==
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.


==About this Structure==
==About this Structure==
2UW9 is a [[Protein complex]] structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2UW9 OCA].  
2UW9 is a [[Protein complex]] structure of sequences from [http://en.wikipedia.org/wiki/Homo_sapiens Homo sapiens]. Full crystallographic information is available from [http://oca.weizmann.ac.il/oca-bin/ocashort?id=2UW9 OCA].  
==Reference==
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: Homo sapiens]]
[[Category: Homo sapiens]]
[[Category: Non-specific serine/threonine protein kinase]]
[[Category: Non-specific serine/threonine protein kinase]]
Line 31: Line 34:
[[Category: Woodhead, S J.]]
[[Category: Woodhead, S J.]]
[[Category: Wyatt, P G.]]
[[Category: Wyatt, P G.]]
[[Category: alternative splicing]]
[[Category: Alternative splicing]]
[[Category: atp-binding]]
[[Category: Atp-binding]]
[[Category: kinase]]
[[Category: Kinase]]
[[Category: nucleotide-binding]]
[[Category: Nucleotide-binding]]
[[Category: phosphorylation]]
[[Category: Phosphorylation]]
[[Category: serine/threonine-protein kinase]]
[[Category: Serine/threonine-protein kinase]]
[[Category: transferase]]
[[Category: Transferase]]
[[Category: transferase/inhibitor complex]]
[[Category: Transferase/inhibitor complex]]
[[Category: wnt signaling pathway]]
[[Category: Wnt signaling pathway]]
 
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Apr 30 13:33:23 2008''
''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:05:23 2008''

Revision as of 13:33, 30 April 2008

File:2uw9.gif

Template:STRUCTURE 2uw9

STRUCTURE OF PKB-BETA (AKT2) COMPLEXED WITH 4-(4-CHLORO-PHENYL)-4-(4-(1H-PYRAZOL-4-YL)-PHENYL)-PIPERIDINE


OverviewOverview

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.

About this StructureAbout this Structure

2UW9 is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from OCA.

ReferenceReference

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 Page seeded by OCA on Wed Apr 30 13:33:23 2008

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