Binding information for 4ty1_ligand_1_4.mol2(FDBF06915)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ty1_ligand_1_4.mol2 | 4ty1 | 0.9375 | -5.97 | c1nccc(n1)C1CC1 | 9 |
Structure and binding mode of 4ty1_ligand_1_4.mol2(FDBF06915)
Important binding residues for 4ty1_ligand_1_4.mol2(FDBF06915)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ty1 | LEU44 | -2.07 | -0.64 | -2.71 | 0.98 | -1.73 |
| 4ty1 | VAL52 | -0.29 | -0.05 | -0.34 | -0.07 | -0.40 |
| 4ty1 | VAL126 | -0.54 | -0.25 | -0.79 | 0.21 | -0.58 |
| 4ty1 | LEU174 | -1.21 | -0.16 | -1.37 | 0.03 | -1.35 |
| 4ty1 | ILE185 | -0.35 | -0.07 | -0.42 | 0.02 | -0.41 |
