Binding information for 3dne_ligand.mol2(FDBF01829)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dne_ligand.mol2 | 3dne | 0.494949 | -8.17 | c12ccccc1[nH]nc2c1ccncc1 | 16 |
Structure and binding mode of 3dne_ligand.mol2(FDBF01829)
Important binding residues for 3dne_ligand.mol2(FDBF01829)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dne | LEU49 | -1.05 | -0.62 | -1.67 | 1.06 | -0.61 |
| 3dne | GLY50 | -0.52 | 0.28 | -0.24 | -0.17 | -0.42 |
| 3dne | VAL57 | -1.90 | -0.41 | -2.31 | -0.04 | -2.35 |
| 3dne | ALA70 | -0.88 | -0.10 | -0.98 | 0.03 | -0.95 |
| 3dne | VAL104 | -0.55 | -0.98 | -1.53 | 1.14 | -0.39 |
| 3dne | MET120 | -1.38 | 0.04 | -1.34 | 0.12 | -1.21 |
| 3dne | TYR122 | -1.21 | -1.48 | -2.69 | 0.40 | -2.28 |
| 3dne | VAL123 | -0.14 | -2.84 | -2.98 | 1.10 | -1.87 |
| 3dne | LEU173 | -1.64 | -1.13 | -2.77 | 1.20 | -1.56 |
| 3dne | THR183 | -0.10 | -3.28 | -3.38 | 2.93 | -0.45 |
| 3dne | ASP184 | 0.20 | -10.38 | -10.18 | 8.81 | -1.38 |
| 3dne | PHE327 | -1.02 | 0.61 | -0.41 | -0.44 | -0.85 |
