Fig. 5.

Manual docking simulation of partially unfolded NRR in TACE active site. NRR from unfolding simulation (time point: 1,000 ps; following unfolding event 1 in Fig. 4C). (A) β5 strand housing the S2 cleavage site (light blue) fits snugly into the binding pocket of the TACE active site (moss green). Zinc binding residues and conserved catalytic residues are shown in lime green; coordinated zinc ion is shown in gray. (B) Rotation of 90° shows no steric hindrance from the HD domain (dark blue) at this early stage of unfolding. Docking performed with PyMol (version 1.3); TACE PDB ID code 1BKC (44).