Binding information for 4f9y_ligand.mol2(FDBF01829)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4f9y_ligand.mol2 | 4f9y | 0.715596 | -9.58 | CN(C)c1nnc(c(c2ccncc2)c1)c1c2ccccc2ccc1 | 26 |
Structure and binding mode of 4f9y_ligand.mol2(FDBF01829)
Important binding residues for 4f9y_ligand.mol2(FDBF01829)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4f9y | VAL38 | -0.94 | 0.08 | -0.86 | -0.10 | -0.96 |
| 4f9y | VAL50 | -0.14 | -0.11 | -0.25 | -0.12 | -0.37 |
| 4f9y | ALA51 | -1.52 | 0.06 | -1.46 | 0.31 | -1.14 |
| 4f9y | VAL52 | -0.70 | -0.09 | -0.79 | 0.11 | -0.67 |
| 4f9y | LYS53 | -3.05 | -9.80 | -12.85 | 9.85 | -3.00 |
| 4f9y | LEU75 | -0.67 | -0.02 | -0.69 | 0.26 | -0.43 |
| 4f9y | ILE84 | -1.20 | -0.10 | -1.3 | 0.76 | -0.55 |
| 4f9y | LEU86 | -0.53 | 0.05 | -0.48 | -0.00 | -0.49 |
| 4f9y | LEU104 | -1.37 | -0.18 | -1.55 | 0.12 | -1.43 |
| 4f9y | VAL105 | -0.82 | -0.06 | -0.88 | 0.01 | -0.87 |
| 4f9y | THR106 | -2.12 | -0.15 | -2.27 | 0.02 | -2.25 |
| 4f9y | LEU108 | -0.98 | -1.26 | -2.24 | 0.30 | -1.94 |
| 4f9y | MET109 | -0.94 | -2.02 | -2.96 | 1.02 | -1.94 |
| 4f9y | LEU167 | -2.32 | -0.29 | -2.61 | -0.01 | -2.62 |
