Binding information for 4b72_ligand_1_3.mol2(FDBF07607)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4b72_ligand_1_3.mol2 | 4b72 | 0.516667 | -6.91 | c1(cncnc1)c1ccccc1 | 12 |
Structure and binding mode of 4b72_ligand_1_3.mol2(FDBF07607)
Important binding residues for 4b72_ligand_1_3.mol2(FDBF07607)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4b72 | GLN12 | -0.96 | -0.11 | -1.07 | 0.38 | -0.69 |
| 4b72 | GLY13 | -0.56 | -0.25 | -0.81 | 0.21 | -0.61 |
| 4b72 | LEU30 | -1.00 | -0.32 | -1.32 | 0.46 | -0.86 |
| 4b72 | PHE108 | -1.26 | -0.51 | -1.77 | 1.16 | -0.61 |
| 4b72 | TRP115 | -0.93 | -0.07 | -1 | 0.59 | -0.41 |
| 4b72 | ILE118 | -0.75 | -0.02 | -0.77 | -0.07 | -0.83 |
