Table 1. Binding free energies (ΔG) for hPS-CT 4 complexes.

Site of hPS binding	MD run*	Reference protein groups**	ΔG ***, kcal/mol
M2	randM2	Y11,F25,C42	−8.4±0.6
		K12,F25,C38	−7.2±0.2
		Y11,M24,I39	−6.8±1.0
M1	randM1	C3,M24,C42	−6.2±1.1
		N4,K23,M26	−6.1±0.5
		N4,K23,M26	−5.7±0.4
L3	randL3	F25,V41,C54	−5.0±0.4
		Y22,F25,C42	−4.3±0.4
		K23,C42,V49	−3.8±0.5
P1	randP1	C3,K35,K50	−3.8±0.6
		Y11,F25,C42	−3.9±0.5

*Starting hPS-CT 4 complexes were taken from the last 5 ns of 15-ns MD trajectories.

**defining the pathway from the complex to unbound hPS and CT 4 in calculations of PMF.

***Mean ± SEs are shown.