TABLE 1.
ACP MD simulations solvent shielded acyl-chain properties
|
Acyl chain
|
Carbon groups
|
SASA
|
Acyl chain
volumec
|
Average cavity volume
|
||
|---|---|---|---|---|---|---|
| Acyl chain | Shieldeda | Phosphopantetheineb | ||||
| Å2 | % | Å2 | Å3 | Å3 | ||
| Apo | 78.5 | 25.9 | ||||
| Holo | Linker only | 202.1 | 86.7 | |||
| Butyryl | 4 | 2.1 | 98.8 | 249.1 | 82 | 140.7 |
| Hexanoyl | 6 | 3.6 | 98.4 | 257.4 | 116 | 170.9 |
| Octanoyl | 8 | 3.4 | 98.8 | 240.3 | 149 | 200.4 |
| Decanoyl | 10 | 13.4 | 95.2 | 258.9 | 182 | 231.9 |
| Dodecanoyl | 12 | 20.4 | 94.6 | 275.3 | 214 | 185.8 |
| Tetradecanoyl | 14 | 33.4 | 92.2 | 284.0 | 247 | 186.2 |
| Hexadecanoyl | 16 | 63.5 | 86.6 | 309.9 | 280 | 163.5 |
| Octadecanoyl | 18 | 67.4 | 86.9 | 315.1 | 314 | 181.2 |
a
Based on the total surface area of the acyl chain.
b
Refers to Ser-36 side chain only for apo and Ser-36 as well as the phosphopantetheine group for all others.
c
Calculated using the program voidoo (28).