2UW3: Structure Of Pka-Pkb Chimera Complexed With 5-Methyl-4- Phenyl-1h-Pyrazole

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.
PDB ID: 2UW3Download
MMDB ID: 46789
PDB Deposition Date: 2007/3/19
Updated in MMDB: 2007/10
Experimental Method:
x-ray diffraction
Resolution: 2.19  Å
Source Organism:
Bos taurus
Similar Structures:
Biological Unit for 2UW3: dimeric; determined by author and by software (PQS)
Molecular Components in 2UW3
Label Count Molecule
Proteins (2 molecules)
Camp-dependent Protein Kinase, Alpha-catalytic Subunit(Gene symbol: PRKACA)
Molecule annotation
Camp-dependent Protein Kinase Inhibitor Alpha(Gene symbol: PKIA)
Molecule annotation
Chemical (1 molecule)
* Click molecule labels to explore molecular sequence information.

Citing MMDB