Binding information for 4cc6_ligand_1_2.mol2(FDBF00372)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4cc6_ligand_1_2.mol2 | 4cc6 | 1 | -6.00 | Nc1ccncc1 | 7 |
Structure and binding mode of 4cc6_ligand_1_2.mol2(FDBF00372)
Important binding residues for 4cc6_ligand_1_2.mol2(FDBF00372)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4cc6 | LEU80 | -0.18 | -2.58 | -2.76 | 1.82 | -0.94 |
| 4cc6 | SER81 | -0.59 | -0.17 | -0.76 | 0.18 | -0.58 |
| 4cc6 | LEU82 | -1.63 | -0.42 | -2.05 | 0.26 | -1.79 |
| 4cc6 | TYR219 | -1.60 | 0.11 | -1.49 | 0.33 | -1.16 |
| 4cc6 | VAL281 | -0.38 | -0.17 | -0.55 | 0.07 | -0.48 |
| 4cc6 | LYS283 | -0.57 | -6.24 | -6.81 | 5.67 | -1.14 |
