Flexibility of the flap in the active site of BACE1 as revealed by crystal structures and molecular dynamics simulations

Xu, Y.; Li, M.; Greenblatt, H.; Chen, W.; Paz, A.; Dym, O.; Peleg, Y.; Chen, T.; Shen, X.; He, J.; Jiang, H.; Silman, I.; Sussman, J.L.

doi:10.1107/S0907444911047251

Figure 2
Conformations of BSIIV in the soaked and cocrystallized complexes. (a, b) (F_o - F_c) difference electron-density maps contoured at 3.0 [sigma]

for BSIIV in the soaked (a) and cocrystallized (b) structures. (c, d) LIGPLOT representations of the interactions of BSIIV with the enzyme in the soaked (c) and cocrystallized (d) structures.