Table 1.
Binding free energy of Hu 15C1 and C2E3 toward TLR4.
| Complex-Type | Vdw Energy | Electrostatic Energy | Polar Solvation | SASA | Binding Energy |
|---|---|---|---|---|---|
| Hu 15C1-Ctl | −379.741 +/− 18.392 | −3222.642 +/− 100.808 | 776.278 +/− 54.509 | −42.161 +/− 3.383 | −2868.266 +/− 98.367 |
| C2E3-Ctl | −458.220 +/− 22.391 | −3339.736 +/− 98.973 | 1059.671 +/− 65.271 | −58.917 +/− 4.214 | −2797.202 +/− 97.581 |
| Hu 15C1-Y328A | −341.401 +/− 20.569 | −3232.006 +/− 172.050 | 1139.37 +/− 100.126 | −56.347 +/− 3.599 | −2490.384 +/− 169.412 |
| Hu 15C1-N329A | −330.692 +/− 20.298 | −3360.506 +/− 84.052 | 1377.683 +/− 124.152 | −63.289 +/− 3.401 | −2376.804 +/− 131.607 |
| Hu 15C1-K349A | −336.232 +/− 20.298 | −3260.506 +/− 84.052 | 1377.673 +/− 124.152 | −55.389 +/− 3.401 | −2274.454 +/− 131.607 |
| Hu 15C1-EP1 | −514.827 +/− 27.258 | −4178.843 +/− 126.407 | 1398.977 +/− 85.365 | −63.568 +/− 3.580 | −3358.261 +/− 96.088 |
| C2E3-EP1 | −619.706 +/− 28.893 | −6359.128 +/− 190.555 | 1996.806 +/− 109.523 | −86.952 +/− 3.889 | −5068.979 +/− 115.771 |
| Hu 15C1-EP2 | −385.218 +/− 19.617 | −2301.460 +/− 71.852 | 1004.632 +/− 113.944 | −48.778 +/− 3.287 | −1730.824 +/− 122.321 |
| C2E3-EP2 | −344.892 +/− 19.082 | −3348.181 +/− 107.983 | 885.182 +/− 71.196 | −41.990 +/− 3.310 | −2849.881 +/− 61.910 |