Binding information for 4c7t_ligand_3_6.mol2(FDBF02612)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4c7t_ligand_3_6.mol2 | 4c7t | 1 | -6.10 | Nc1cc(OC)cc(OC)c1 | 11 |
Structure and binding mode of 4c7t_ligand_3_6.mol2(FDBF02612)
Important binding residues for 4c7t_ligand_3_6.mol2(FDBF02612)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4c7t | ILE428 | -2.41 | 0.42 | -1.99 | 0.06 | -1.92 |
| 4c7t | LEU501 | -0.93 | 0.35 | -0.58 | 0.07 | -0.51 |
| 4c7t | CYS502 | -0.57 | -1.25 | -1.82 | 0.93 | -0.88 |
| 4c7t | THR503 | -0.70 | -0.17 | -0.87 | 0.51 | -0.36 |
| 4c7t | LEU504 | -0.38 | 0.01 | -0.37 | -0.09 | -0.46 |
| 4c7t | GLY505 | -1.18 | -1.16 | -2.34 | 0.87 | -1.47 |
| 4c7t | LEU553 | -0.78 | 0.15 | -0.63 | -0.10 | -0.72 |
