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. Author manuscript; available in PMC: 2016 Jan 1.
Published in final edited form as: J Am Chem Soc. 2015 Jul 22;137(30):9543–9546. doi: 10.1021/jacs.5b05891

Figure 4.

Figure 4

Characterization of the Tyr-inhibited and binding-competent states of BACE1. A. Occupancy of different conformational states of apo BACE1. The Tyr-inhibited, Gln-inhibited, binding-competent, and diffuse states are shown in black, blue, red, and green, respectively. B. Occupancy of the hydrogen bond Tyr71:OH⋯Asp32:COO in the Tyr-inhibited state of apo BACE1. C. Occupancy of the hydrogen bond Tyr71:OH⋯Trp76:NE1 in the binding-competent population (red) and holo BACE1 (purple). The gray area indicates the simulated active pH range.