Table 1. Hydrogen Bonds and Hydrophobic Contacts between STARD2 Amino Acids and Bilayer Lipids.
| apo-ER | holo_DLPC-OMM | holo_PLPC-OMM | holo_PAPC-OMM | ||
|---|---|---|---|---|---|
| Hydrogen bonds occupancya (%) | |||||
| β2 | R43c | 47.5 | 42.7 | 51.8 | 40.8 |
| Ω1 | S110d | 74.5 | 94.4 | 81.1 | 96.0 |
| R112d | 76.7 | 93.8 | 85.1 | 96.8 | |
| Ω4 | Q182d | 58.3 | 57.3 | 49.3 | 58.9 |
| C-ter helix | S185d | 63.5 | 55.4 | 76.4 | 42.6 |
| W186d | 48.4 | 27.5 | 38.6 | 22.3 | |
| W190d | 30.9 | 14.9 | 22.5 | 12 | |
| K193d | 47.3 | 18.8 | 22.3 | 22.2 | |
| Hydrophobic contactsb | |||||
|---|---|---|---|---|---|
| Ω1 | Y84 | 0.5 | 0.13 | 0.1 | 0 |
| P106 | 1.4 | 0.6 | 0.8 | 0.3 | |
| F107 | 2.3 | 1.5 | 2.1 | 2.6 | |
| P108 | 1.9 | 1.3 | 1.4 | 1.6 | |
| M109 | 0.9 | 0.5 | 0.5 | 0.6 | |
| Ω4 | Q182 | 0.8 | 0.7 | 0.6 | 0.5 |
| C-ter helix | I183 | 0.8 | 0.3 | 0.2 | 0.2 |
| P184 | 1.9 | 0.5 | 1.3 | 0.6 | |
| W186 | 2 | 2.1 | 1.5 | 1.2 | |
| L187 | 1.3 | 0.35 | 0.5 | 0 | |
| I188 | 0.6 | 0 | 0 | 0 | |
| W190 | 1.4 | 1.1 | 1.1 | 0.9 | |
| A191 | 1.3 | 0 | 0.3 | 0 | |
a
Average occupancy of hydrogen bonds over all replicas, calculated over the last 500 ns of trajectories and reported if the value is above 30% in at least one system, and present in all replicas.
b
Average number of hydrophobic contacts per trajectory frame over all replicas for each system, calculated during the last 500 ns of simulations, and reported if greater than 0.5.
c
Hydrogen bond established between amino acid side chain and anionic lipid headgroup (POPS, POPI).
d
Hydrogen bond established between amino acid side chain and lipid phosphate.