2vo3

STRUCTURE OF PKA-PKB CHIMERA COMPLEXED WITH C-(4-(4-CHLOROPHENYL)-1-(7H-PYRROLO(2,3-D)PYRIMIDIN-4-YL)PIPERIDIN-4-YL)METHYLAMINE

spinqualitylabelsall models 2vo3, resolution 1.98Å Show:Asymmetric Unit Biological Assembly Drag the structure with the mouse to rotate   Export Animated Image   Print3D Structural highlights 2vo3 is a 2 chain structure with sequence from Bos taurus. Full crystallographic information is available from OCA. For a guided tour on the structure components use FirstGlance. Ligands: CL, M04 NonStd Res: SEP, TPO Related: 1xh6, 1xh9, 2vnw, 1ydr, 1sve, 2uvz, 1xh4, 2uvx, 1q8u, 2f7e, 2vo6, 1kmu, 1cmk, 2uw7, 2jds, 1q62, 2uw8, 2gnf, 2uzu, 2uw3, 2c1a, 1smh, 2uw4, 1veb, 2c1b, 2gnl, 1jlu, 1xh7, 2uzv, 1q24, 2vny, 2uw6, 1svg, 1kmw, 1xha, 2gnj, 2uvy, 2vo0, 2gnh, 2gfc, 1szm, 1q61, 2gng, 1ydt, 2uzt, 1q8w, 1svh, 2uzw, 2uw0, 2jdv, 2uw5, 2gni, 1xh5, 1yds, 1stc, 2jdt, 1q8t, 1xh8 Activity: cAMP-dependent protein kinase, with EC number 2.7.11.11 Resources: FirstGlance, OCA, RCSB, PDBsum 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 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. 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 From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine. See Also CAMP-dependent protein kinase

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