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. 2018 Aug 28;4(9):1146–1154. doi: 10.1021/acscentsci.8b00330

Figure 2.

Figure 2

Distinct conformational states of PepTSo are visualized by passing a spherical probe from one side of the protein to the other through (A) the crystal structure IF state, and for the MD simulations predicted structures for (B) OC and (C) OF states, calculated using the HOLE program.29 The gating residues Arg32 (TM1)–Asp316 (TM7) and Ser131 (TM4)–Tyr431 (TM10) that act as bottlenecks for the conformational transition are indicated. (D) The pore radius along the protein for the three conformational states.