Table 1.
Potential propofol binding sites in NaChBac identified by molecular docking
Binding siteNaChBac template structure (PDB)CompoundaOccupancyLowest energy score
   % kcal/mol 
Selectivity filter NavAb (3RVY) PFL 51.2 −6.20 
4FPFL 70.2 −6.19 
NavAb (5VB2) PFL 99.6 −6.76 
4FPFL 90.6 −6.53 
NavAb (5VB8) PFL 98.4 −6.71 
4FPFL 81.6 −6.58 
NavMs (5HVX) PFL 100.0 −6.92 
4FPFL 98.2 −6.64 
Activation gate NavAb (5VB8) PFL 1.6 −6.56 
4FPFL 17.6 −6.44 
NavRh (4DXW) PFL 19.7 −6.52 
4FPFL 33.8 −6.50 
Voltage sensing domain NavAb (3RVY) PFL 39.6 −6.61 
4FPFL 24.0 −6.72 
Intersubunit extracellular interface NavRh (4DXW) PFL 63.5 −6.49 
4FPFL 52.5 −6.53 
Binding siteNaChBac template structure (PDB)CompoundaOccupancyLowest energy score
   % kcal/mol 
Selectivity filter NavAb (3RVY) PFL 51.2 −6.20 
4FPFL 70.2 −6.19 
NavAb (5VB2) PFL 99.6 −6.76 
4FPFL 90.6 −6.53 
NavAb (5VB8) PFL 98.4 −6.71 
4FPFL 81.6 −6.58 
NavMs (5HVX) PFL 100.0 −6.92 
4FPFL 98.2 −6.64 
Activation gate NavAb (5VB8) PFL 1.6 −6.56 
4FPFL 17.6 −6.44 
NavRh (4DXW) PFL 19.7 −6.52 
4FPFL 33.8 −6.50 
Voltage sensing domain NavAb (3RVY) PFL 39.6 −6.61 
4FPFL 24.0 −6.72 
Intersubunit extracellular interface NavRh (4DXW) PFL 63.5 −6.49 
4FPFL 52.5 −6.53 
a

PFL, propofol; 4FPFL, 4-fluoropropofol.

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