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. 2012 Oct 4;8(10):e1002710. doi: 10.1371/journal.pcbi.1002710

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.

a

Volume computed using mdpocket module of the Fpocket package, expressed in Å3.

b

Average number of molecules computed.