Table 1. Potential propofol binding sites in NaChBac identified by molecular docking.

Binding site	NaChBac template structure (PDB)	Compounda	Occupancy	Lowest 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

^aPFL, propofol; 4FPFL, 4-fluoropropofol.