Protein=Protein Interaction (IMAGE)
Caption
Immune checkpoints induce their action through a complex network of protein-protein interactions. For example, the PD-1 pathway starts with a specific binding between the PD-1 receptor and either of its ligands (PD-L1 or PD-L2). It is only one way of binding between these proteins that can activate the pathway. The receptor has to bind to its ligand in a precise location on the surface of the proteins and in a particular conformation. Barakat’s lab developed a computational model to understand how these proteins interact in human. These sophisticated algorithms combined with the computational power of the IBM Blue Gene/Q super computer and Compute Canada facilities allowed them to explore all possible conformations of the PD-1 and its ligands. The best conformation is shown in yellow in both figures and correlates very well with the available experimental data. These models are currently being used to rationally design small molecule inhibitor for the PD-1 pathway. Dr. Barakat thinks that this model is just a baby step toward a full picture of the whole pathway and other immune checkpoints proteins.
Credit
Dr. Barakat's lab
Usage Restrictions
Please credit Dr. Khaled Barakat's lab
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