Figure 3
From: Mechanism of rotenone binding to respiratory complex I depends on ligand flexibility
Rotenone-induced conformational changes in (A) ND1 Phe224 and NDUFS7 Arg87 side-chains near the ROT2 binding mode, (B) NDUFS7 Arg87 loop near the pre-redox mode, and (C) NDUFS2 \(\beta\)1-\(\beta\)2 loop near the ROT1 mode. Panels (A) and (B) show a rotenone obtained from simulations in the ROT2 and pre-redox modes, respectively. Closed-unbound corresponds to PDB 6ZKG8 and is equivalent to other closed cryoEM models without ligands inside the Q-channel, such as PDB 6ZR222 used to start the simulations here. Open-unbound corresponds to PDB 6ZKS8, which has a disordered NDUFS2 \(\beta\)1–\(\beta\)2 loop similar to other open cryoEM models15. Open-bound corresponds to PDB 6ZKL8, with rotenone bound in both ROT1 and ROT2 modes.
