Understanding S100B allostery from a dynamical and structural perspective using molecular dynamics simulations

Abstract

Allostery is a biological phenomenon where perturbation at one site of the biomolecule would elicit a response at a distal location. It plays a critical role in metabolism and cellular transport. S100 proteins are mammalian EF-hand proteins that regulate Ca2+ dependent protein-protein interactions, and are clinical markers for some types of cancer, including malignant melanoma and Glioblastoma. The Ca2+ binding is allosterically modulated by TRTK-12 ligation. Although how the S100B protein affects cancer development is still under investigation, one way to counteract Cancer would be to design a drug that inhibits Ca2+ bound S100B.