Binding information for 2hyy_ligand_3_25.mol2(FDBF03278)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2hyy_ligand_3_25.mol2 | 2hyy | 0.645161 | -8.77 | Nc1c(ccc(c1)NC(=O)c1ccccc1)C | 17 |
Structure and binding mode of 2hyy_ligand_3_25.mol2(FDBF03278)
Important binding residues for 2hyy_ligand_3_25.mol2(FDBF03278)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2hyy | VAL256 | -0.41 | -0.01 | -0.42 | 0.01 | -0.42 |
| 2hyy | VAL270 | -0.52 | 0.05 | -0.47 | -0.02 | -0.49 |
| 2hyy | LYS271 | -1.23 | -0.17 | -1.4 | 0.28 | -1.12 |
| 2hyy | MET290 | -1.81 | 0.88 | -0.93 | -0.39 | -1.32 |
| 2hyy | ILE293 | -0.47 | 0.12 | -0.35 | 0.00 | -0.35 |
| 2hyy | VAL299 | -1.12 | -0.04 | -1.16 | 0.01 | -1.15 |
| 2hyy | ILE313 | -1.26 | -0.21 | -1.47 | -0.01 | -1.47 |
| 2hyy | ILE314 | -0.35 | 0.02 | -0.33 | -0.18 | -0.50 |
| 2hyy | THR315 | -1.57 | -2.05 | -3.62 | 3.27 | -0.35 |
| 2hyy | ALA380 | -1.09 | -1.76 | -2.85 | 0.72 | -2.13 |
| 2hyy | ASP381 | -2.21 | -0.40 | -2.61 | 0.86 | -1.74 |
| 2hyy | PHE382 | -1.12 | 0.27 | -0.85 | 0.36 | -0.49 |
