Binding information for 4bo3_ligand_1_2.mol2(FDBF00046)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bo3_ligand_1_2.mol2 | 4bo3 | 1 | -6.44 | c1cc(ccc1)N | 7 |
Structure and binding mode of 4bo3_ligand_1_2.mol2(FDBF00046)
Important binding residues for 4bo3_ligand_1_2.mol2(FDBF00046)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bo3 | VAL110 | -0.24 | 0.30 | 0.06 | -0.45 | -0.39 |
| 4bo3 | ASN111 | -0.90 | -1.49 | -2.39 | 1.92 | -0.47 |
| 4bo3 | LEU114 | -1.04 | -0.02 | -1.06 | -0.04 | -1.10 |
| 4bo3 | GLY160 | -0.39 | 0.10 | -0.29 | -0.09 | -0.38 |
| 4bo3 | PHE107 | -0.54 | 0.01 | -0.53 | 0.17 | -0.36 |
| 4bo3 | VAL110 | -0.60 | -0.02 | -0.62 | -0.29 | -0.92 |
| 4bo3 | LEU114 | -0.79 | -0.13 | -0.92 | 0.11 | -0.81 |
| 4bo3 | GLY160 | -0.42 | -0.32 | -0.74 | 0.23 | -0.50 |
