Instituto de Tecnologia Quı´mica e Biolo´ gica, Universidade Nova de Lisboa, Oeiras, Portugal Professor Claudio M. Soares
MalK dimer interface dissociation in the ADP-bound state. The dimer opening occurred in one of the ten replicates after ~37 ns of MD simulation. At the beginning of the simulation (t=0 ns), both binding sites are closed and the two ADP molecules are bound at the interface between monomers. At the end of the simulation (t=50 ns), binding site 2 is completely separated and the nucleotide is only bound to the P-loop residues.
(2014.10.14)