Investigation of structural dynamics and allosteric mechanisms of samhd1 protein complex via molecular dynamics studies

Abstract

SAMHD1 is a human cellular enzyme that blocks HIV 1 infection in myeloid cells and non cycling CD4 T cells The enzyme is an allosterically regulated triphosphohydrolase that modulates the level of cellular dNTP Retroviral restriction is attributed to the lowering of the pool of dNTPs in the cell to a point where reverse transcription is impaired A mechanistic understanding of the allosteric activation of the enzyme is still elusive The catalytically active form of the protein is an allosteri