Reversible and spontaneous binding of DMSO to FKBP
The movie shows a small molecule (DMSO) present in multiple copies (indicated by different colors) binding to and unbinding from the protein FKBP (shown as red Cartoon). The first 10s of the video illustrate the entire system. After that, the view zooms into the binding site. It is seen that most often there are between 0 and 2 small molecules bound to the protein as indicated by their relative immobilization. Importantly, there appear to be distinct subsites in the pocket and molecules exchange readily with the bulk solution on the simulation time scale.
Publication Link:
Link to video file: