Binding information for 3in4_ligand_1_0.mol2(FDBF00585)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3in4_ligand_1_0.mol2 | 3in4 | 1 | -6.16 | C(C)c1ncccc1 | 8 |
Structure and binding mode of 3in4_ligand_1_0.mol2(FDBF00585)
Important binding residues for 3in4_ligand_1_0.mol2(FDBF00585)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3in4 | PHE170 | -0.73 | -0.21 | -0.94 | 0.35 | -0.59 |
| 3in4 | ILE180 | -1.09 | 0.15 | -0.94 | -0.20 | -1.14 |
