Binding information for 4bo9_ligand_1_1.mol2(FDBF00180)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4bo9_ligand_1_1.mol2 | 4bo9 | 1 | -7.13 | c1(ccccc1)c1n[nH]nn1 | 11 |
Structure and binding mode of 4bo9_ligand_1_1.mol2(FDBF00180)
Important binding residues for 4bo9_ligand_1_1.mol2(FDBF00180)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4bo9 | LEU114 | -0.94 | -0.01 | -0.95 | -0.04 | -0.99 |
| 4bo9 | ALA159 | -0.73 | 0.72 | -0.01 | -0.59 | -0.60 |
| 4bo9 | GLY160 | -1.07 | 0.45 | -0.62 | -0.23 | -0.84 |
| 4bo9 | GLY163 | -0.65 | -0.57 | -1.22 | 0.81 | -0.41 |
| 4bo9 | PHE164 | -1.32 | -0.50 | -1.82 | 0.40 | -1.42 |
| 4bo9 | PHE107 | -0.63 | -0.03 | -0.66 | 0.18 | -0.49 |
| 4bo9 | VAL110 | -1.09 | 0.01 | -1.08 | -0.19 | -1.26 |
| 4bo9 | LEU114 | -0.60 | -0.04 | -0.64 | -0.01 | -0.66 |
| 4bo9 | ALA156 | -0.72 | 0.66 | -0.06 | -0.31 | -0.37 |
| 4bo9 | ALA159 | -0.90 | 0.17 | -0.73 | -0.14 | -0.88 |
| 4bo9 | GLY160 | -0.95 | -0.48 | -1.43 | 0.51 | -0.92 |
