Allosteric dynamics of SAMHD1 studied by molecular dynamics simulations

K K Patra, A Bhattacharya, S Bhattacharya
2016 Journal of Physics, Conference Series  
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. The virus restriction is attributed to the lowering of the pool of dNTP in the cell to a point where reverse-transcription is impaired. Mutations in SAMHD1 are also implicated in Aicardi-Goutières syndrome. A mechanistic understanding of the allosteric activation of the enzyme is still
more » ... the enzyme is still elusive. We have performed molecular dynamics simulations to examine the allosteric site dynamics of the protein and to examine the connection between the stability of the tetrameric complex and the Allosite occupancy.
doi:10.1088/1742-6596/759/1/012026 fatcat:ec2fnkcnrnhtdfmttvhcca7x3q