cAMP Dependent Protein Kinase (PKA)
 Ligand in PKA active site
Ligand in PKA active site.
Docking example from OTAVAchemicals cAMP dependent protein kinase (PKA) focused library.
The detection of H-bonding between ligand and key PKA residue (Val123) was used for the library preparation.

In mammalian cells, including human, ubiquitous enzymes known as protein kinase A (or PKA) regulate a huge number of processes, including growth, development, memory, metabolism, and gene expression. Failure to keep PKA under control can have disastrous consequences, including diseases such as cancer. The task of riding herd on PKA falls to cyclic adenosine monophosphate (cAMP), a messenger molecule involved in transmitting signals within the cell. Drugs based on inhibiting PKA activity are under development for treating disease, so understanding how cAMP accomplishes this task is of interest to life scientists.

The focused libraries, including docking scores and drug-like properties, are available on request.

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C. Kim, N.-H. Xuong, and S.S. Taylor. Crystal structure of a complex between catalytic and regulatory (Rl?) subunits of PKA. Science, 307, 690 (2005).