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. 2011 Apr 29;6(4):e19064. doi: 10.1371/journal.pone.0019064

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.