Loop motion and base release in purine-specific nucleoside hydrolase: A molecular dynamics study

► The inner-work mechanism of base release in IAG-nucleoside hydrolase was illuminated by MD simulations. ► The key residues promoting the base release have been characterized. ► The helix-to-coil change of loop 2 was revealed and it was in agreement with the XRD's structures. ► Our simulations confirmed the key switches to control the loop's open/closed state and found His247 is a novel controller.