Structural insights into the calcium-dependent interaction between calbindin-D28K and caspase-3

► It is unknown how calbindin-D28K interacts with the pro-apoptotic protein caspase-3. ► Calbindin-D28K prevents caspase-3 function and inhibits apoptosis. ► NMR, ITC and computational docking define the caspase-3/calbindin-D28K interaction. ► Conformational sampling simulations are used to define dynamic changes upon binding. ► A model is proposed to define how calbindin-D28K deactivates caspase-3 upon binding.