Structural bioinformatics study of cyclin-dependent kinases complexed with inhibitors

The present work describes molecular models for the binary complexes CDK9, CDK5 andCDK1 complexed with Flavopiridol and Roscovitine. These structural models indicate that the inhibitorsstrongly bind to the ATP-binding pocket of CDKs and the structural comparison with the complexesCDK2:Flavopiridol and CDK2:Roscovitine correlates the structural differences with differences ininhibition of these CDKs by the inhibitors. These structures open the possibility of testing new inhibitorfamilies, in addition to new substituents for the already known lead structures such as flavones andadenine derivatives.