Binding information for 3in4_ligand_1_2.mol2(FDBF00585)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3in4_ligand_1_2.mol2 | 3in4 | 1 | -5.98 | n1ccccc1CC | 8 |
Structure and binding mode of 3in4_ligand_1_2.mol2(FDBF00585)
Important binding residues for 3in4_ligand_1_2.mol2(FDBF00585)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3in4 | SER97 | -0.71 | -0.15 | -0.86 | 0.23 | -0.63 |
| 3in4 | VAL131 | -0.62 | -1.03 | -1.65 | 1.27 | -0.38 |
| 3in4 | TYR133 | -0.99 | 0.03 | -0.96 | 0.06 | -0.90 |
| 3in4 | TRP138 | -1.02 | -0.95 | -1.97 | 0.85 | -1.12 |
| 3in4 | PHE170 | -0.61 | -0.21 | -0.82 | 0.32 | -0.51 |
| 3in4 | ILE180 | -0.66 | 0.16 | -0.5 | -0.22 | -0.72 |
