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. 2021 May 3;153(6):e202012850. doi: 10.1085/jgp.202012850

Figure S8.

Figure S8.

Representative pose of a LIN constant binder at sites Iα and Iβ. The second largest cluster at site Iα and the largest clusters at site Iβ identify overall comparable interactions between the LIN head group and R218 on S4 and a tail that sits either along S4 or more toward S3. Altogether, at either site Iα or Iβ, we observe how the LIN constant binder interacts with its head group at the top of S4, and its rather mobile tail swinging between S3, S4, and S5 results in a wide range of conformations. (A and B) Side view of a LIN constant binder interacting with the voltage-sensing domain at site Iα. This LIN pose is the representative pose from the second-largest cluster, representing 15% of all conformations. The LIN head group is in the same position as in the largest cluster, but with a tail that sits further along S4. (C and D) Side view of a LIN constant binder interacting with the voltage-sensing domain at site Iβ. This LIN pose is the representative pose from the largest cluster, containing 67% of all conformations. The binder residues at site Iβ include the basic residue R218 and the polar residue S215 on S4, which interact via salt-bridge formation and hydrogen bond with the LIN head group. The other binder residues all interact via hydrophobic interactions with the LIN tail and include I194, V195, A198, I201, V202, and V205 situated on S3; F222, L223, and L226 on S4; and the single aromatic residue Y268 on S5, which LIN interacts intermittently with (see also Fig. S7 B). (E and F) Same as C and D but with a LIN pose of the second-largest cluster, containing 24% of all conformations. (G) Overlay of all LIN binder poses at site Iβ. The LIN head group is shown in pink and the LIN tail in blue. The occupancy of the membrane lipid head groups is shown for visual purposes to denote the position of the membrane bilayer. The representative poses of LIN at this site show a head group that interacts continuously with R218 and a tail that sits either along S4 or more toward S3. ΔV50,max denotes maximal effect in ΔV50.