Modelling Kinase Activation Pathways
The kinase domain of Src kinases goes through three large motions when it becomes activated. Biased molecular dynamics simulations were used to study the conformational changes that occur in going from the inactive to active states of the enzyme. The ATP molecule bound at the active site is depicted in green and key residue side chains are blue. The red dashed lines indicate hydrogen bonds between side chains that break and form during the activation process.
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