Binding information for 3dne_ligand_frag_1.mol2(FDBF00014)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dne_ligand_frag_1.mol2 | 3dne | 1 | -6.39 | c1ccncc1 | 6 |
Structure and binding mode of 3dne_ligand_frag_1.mol2(FDBF00014)
Important binding residues for 3dne_ligand_frag_1.mol2(FDBF00014)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dne | LEU49 | -0.40 | -0.02 | -0.42 | 0.06 | -0.36 |
| 3dne | VAL57 | -0.31 | 0.00 | -0.31 | -0.10 | -0.41 |
| 3dne | ALA70 | -0.69 | -0.12 | -0.81 | 0.06 | -0.75 |
| 3dne | MET120 | -0.87 | 0.01 | -0.86 | 0.03 | -0.83 |
| 3dne | TYR122 | -1.15 | -1.59 | -2.74 | 0.43 | -2.30 |
| 3dne | VAL123 | -0.07 | -2.78 | -2.85 | 1.00 | -1.85 |
| 3dne | LEU173 | -1.10 | -0.11 | -1.21 | 0.17 | -1.05 |
| 3dne | THR183 | -0.44 | -0.07 | -0.51 | 0.11 | -0.40 |
| 3dne | PHE327 | -0.49 | 0.38 | -0.11 | -0.27 | -0.37 |
