Table 2. Inter-subunit cavity properties.
1 | 2 | 3 | 4 | 5 | Average | ||
Volume a | WT | 138±95 | 62±52 | 181±80 | 64±64 | 36±38 | 96±33 |
F(14′)A | 178±159 | 496±134 | 136±86 | 23±32 | 580±154 | 283±45 | |
WT+ethanol | 212±122 | 125±58 | 88±55 | 181±46 | 194±79 | 160±35 | |
F(14′)A+ethanol | 180±60 | 559±112 | 293±77 | 73±78 | 267±150 | 274±45 | |
Water b | WT | 2.0±1.3 | 0.7±0.7 | 1.2±0.9 | 0.7±0.9 | 0.6±0.8 | 1.0±0.4 |
F(14′)A | 2.6±2.8 | 7.8±1.9 | 1.5±1.1 | 1.5±0.9 | 8.7±2.4 | 4.4±0.8 | |
WT+ethanol | 2.1±1.5 | 0.3±0.5 | 0.8±1.0 | 0.3±0.7 | 1.1±0.9 | 0.9±0.4 | |
F(14′)A+ethanol | 1.9±1.0 | 4.5±1.9 | 1.3±0.9 | 0.8±0.5 | 1.5±1.3 | 2.0±0.5 | |
Ethanol b | WT+ethanol | 0.3±0.5 | 0.2±0.4 | 0.0±0.0 | 0.8±0.4 | 0.4±0.5 | 0.3±0.2 |
F(14′)A+ethanol | 0.6±0.5 | 1.6±0.7 | 1.2±0.4 | 0.0±0.0 | 0.7±0.7 | 0.8±0.2 |
Average volume and number of solvent molecules in each inter-subunit cavity, as well as cavity averages, computed over the second half (500 ns) of each simulation. Errors are standard deviations.
Volume computed using mdpocket module of the Fpocket package, expressed in Å3.
Average number of molecules computed.