Binding information for 2onc_ligand_frag_1.mol2(FDBF02254)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2onc_ligand_frag_1.mol2 | 2onc | 1 | -6.87 | c1ccccc1C#N | 8 |
Structure and binding mode of 2onc_ligand_frag_1.mol2(FDBF02254)
Important binding residues for 2onc_ligand_frag_1.mol2(FDBF02254)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2onc | ARG125 | -0.29 | -5.83 | -6.12 | 5.32 | -0.80 |
| 2onc | SER630 | -1.02 | -0.54 | -1.56 | 0.61 | -0.95 |
| 2onc | TYR631 | -1.00 | 0.10 | -0.9 | 0.20 | -0.70 |
| 2onc | VAL711 | -0.48 | 0.08 | -0.4 | -0.09 | -0.49 |
| 2onc | HIS740 | -0.83 | 0.50 | -0.33 | 0.02 | -0.31 |
