Table 5.

Key parameters for analysis of TcGlcK ligand binding.^a

Ligand	Ligand	Ligand ASA	PDB	Ki (M)	LE	Bending Region
	SA (Å2)b	Contact (Å2)c,d	Entry	(of TcGlcK)	(kcal/mol)e	Angle (°)f,g,h
β-D-Glucose	392	169	2Q2R	n/a	n/a	0.0
BENZ-GlcN	677	243	5BRD	3.2 × 10−5	0.30	4.9
CBZ-GlcN	742	275	5BRE	7.1 × 10−7	0.38	4.1
HPOP-GlcN	778	315	5BRF	1.3 × 10−6	0.35	7.6
DBT-GlcN	913	365	5BRH	4.1 × 10−6	0.27	7.7

^aSA is surface area; ASA is accessible surface area; K_i is inhibition constant; and LE is ligand efficiency.

^bCalculated using MacPyMOL (43).

^cValues represent average ligand contact area (interactions from A- and B- subunits of the TcGlcK active site, as closed conformation).

^dCalculated using the CCP4 program AREAIMOL (62).

^eLE = −RTlnK_i/N, where N is the number of non-hydrogen atoms and R = 0.001987 kcal mol⁻¹ K⁻¹; equation from ref (63).

^fAverage bending region angle between the large and small domains of TcGlcK from the A- and B- subunits.

^gReference closed conformation structure is PDB entry 2Q2R.

^hCalculated using DynDom (44).