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2uw9

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[[Image:2uw9.gif|left|200px]]
[[Image:2uw9.gif|left|200px]]
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{{Structure
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<!--
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|PDB= 2uw9 |SIZE=350|CAPTION= <scene name='initialview01'>2uw9</scene>, resolution 2.10&Aring;
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The line below this paragraph, containing "STRUCTURE_2uw9", creates the "Structure Box" on the page.
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|SITE= <scene name='pdbsite=AC1:Gvp+Binding+Site+For+Chain+A'>AC1</scene>
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You may change the PDB parameter (which sets the PDB file loaded into the applet)
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|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>
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or the SCENE parameter (which sets the initial scene displayed when the page is loaded),
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|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>
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or leave the SCENE parameter empty for the default display.
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|GENE=
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-->
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|DOMAIN=
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{{STRUCTURE_2uw9| PDB=2uw9 | SCENE= }}
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|RELATEDENTRY=
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|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>
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}}
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'''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'''
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==Overview==
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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].
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==Reference==
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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]]
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[[Category: Woodhead, S J.]]
[[Category: Woodhead, S J.]]
[[Category: Wyatt, P G.]]
[[Category: Wyatt, P G.]]
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[[Category: alternative splicing]]
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[[Category: Alternative splicing]]
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[[Category: atp-binding]]
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[[Category: Atp-binding]]
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[[Category: kinase]]
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[[Category: Kinase]]
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[[Category: nucleotide-binding]]
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[[Category: Nucleotide-binding]]
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[[Category: phosphorylation]]
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[[Category: Phosphorylation]]
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[[Category: serine/threonine-protein kinase]]
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[[Category: Serine/threonine-protein kinase]]
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[[Category: transferase]]
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[[Category: Transferase]]
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[[Category: transferase/inhibitor complex]]
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[[Category: Transferase/inhibitor complex]]
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[[Category: wnt signaling pathway]]
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[[Category: Wnt signaling pathway]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Wed Apr 30 13:33:23 2008''
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Mar 31 05:05:23 2008''
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Revision as of 10:33, 30 April 2008

Image:2uw9.gif

Template:STRUCTURE 2uw9

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

2UW9 is a Protein complex structure of sequences from Homo sapiens. Full crystallographic information is available from 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:17451234 Page seeded by OCA on Wed Apr 30 13:33:23 2008

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