2vo7

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{{STRUCTURE_2vo7| PDB=2vo7 | SCENE= }}
{{STRUCTURE_2vo7| PDB=2vo7 | SCENE= }}
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'''STRUCTURE OF PKA COMPLEXED WITH 4-(4-CHLOROBENZYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PIPERIDIN-4-YLAMINE'''
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===STRUCTURE OF PKA COMPLEXED WITH 4-(4-CHLOROBENZYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PIPERIDIN-4-YLAMINE===
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==Overview==
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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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{{ABSTRACT_PUBMED_18345609}}
==About this Structure==
==About this Structure==
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[[Category: Serine/threonine-protein kinase]]
[[Category: Serine/threonine-protein kinase]]
[[Category: Transferase]]
[[Category: Transferase]]
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''Page seeded by [http://oca.weizmann.ac.il/oca OCA ] on Mon Jul 28 12:44:59 2008''

Revision as of 09:45, 28 July 2008

Image:2vo7.png

Template:STRUCTURE 2vo7

STRUCTURE OF PKA COMPLEXED WITH 4-(4-CHLOROBENZYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PIPERIDIN-4-YLAMINE

Template:ABSTRACT PUBMED 18345609

About this Structure

2VO7 is a Protein complex structure of sequences from Bos taurus. Full crystallographic information is available from OCA.

Reference

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

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