Table 1 Prediction for SMAPP1 binding to PP1α using ICM docking algorithm
From: Reactivation of latent HIV-1 provirus via targeting protein phosphatase-1
# | Docking site (PP1 residue number) | Cavity volume, Ã…3 | Best ICM score |
|---|---|---|---|
1 | 20–22, 24–25, 67–71, 73–74, 77, 96–99, 270–274, 299 | 334.5 | −30.2 |
2 | 208–211, 218–221, 226, 246, 249, 251, 256–258, 263, 265 | 195.5 | −20.1 |
3 | 64, 66, 92, 96, 124–125, 130, 134, 206, 221, 248–250, 267, 272 | 198.4 | −5.6 |
4 | 49–50, 53–56, 59, 86, 116:117, 119 | 116.6 | −18.2 |
5 | 47, 49–52, 187:191 | 121.6 | −22.9 |
6 | 176–178, 180–181, 216, 231, 234–235, 238 | 129.9 | −16.0 |
7 | 56–60, 84–86, 284–286 | 57.4 | −21.3 |
8 | 197–198, 218–219, 222–225 | 78.3 | −18.2 |
9 | 211, 229, 257–261 | 56.3 | −22.6 |
10 | 124, 127, 129–130, 195–197, 202, 206, 223 | 72.1 | −18.6 |