Structure and dynamics of photoactivatable adenylyl cyclase

The full-atom 3D model of the dimer of the photoregulated adenylyl cyclase is constructed. It contains a molecule of flavin mononucleotide chromophore in the photoreceptor domain and a molecule of adenosine triphosphate substrate in the catalytic domain of each monomer. The performed molecular dynamics simulations show that monomers in the dimer are not equivalent, as well as that the conformation of the dimer changes upon substrate binding to the active site and also after transition of the photoreceptor domain from the dark to the light form.