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. 2015 Aug 4;109(3):647–660. doi: 10.1016/j.bpj.2015.06.059

Figure 2.

Figure 2

Conformational transitions of AdK (without ligands) observed in LT-MD simulations. (a) Simulation O1 starting from the open state, corresponding to the transition: LID open ↔ LID closed. (b) Simulation O2 starting from the open state, corresponding to the transition: 1st step, LID open → LID closed; 2nd step, NMP open → NMP semi-open. (c) Simulation O3 starting from the open state, corresponding to the transition: 1st step, NMP open ↔ NMP semi-open; 2nd step, LID open → LID closed. (d) Simulation C1 starting from the closed state, corresponding to the transition: 1st step, NMP closed ↔ NMP semi-open → NMP open; 2nd step, LID closed ↔ LID open. (e) Simulation C2 starting from the closed state, corresponding to the transition: 1st step, LID closed → LID open; 2nd step, NMP closed → NMP open. (f) Simulation C3 starting from the closed state, corresponding to the transition: NMP closed → NMP semi-open → NMP open → NMP semi-open. More details can be found in Text S2, Table S3, and Figs. S1–S6. To see this figure in color, go online.