Binding information for 3exo_ligand_2_1.mol2(FDBF03488)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3exo_ligand_2_1.mol2 | 3exo | 0.75 | -7.33 | c1(ccncn1)Nc1ccc(cc1)C | 14 |
Structure and binding mode of 3exo_ligand_2_1.mol2(FDBF03488)
Important binding residues for 3exo_ligand_2_1.mol2(FDBF03488)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3exo | LEU30 | -0.69 | 0.20 | -0.49 | -0.04 | -0.53 |
| 3exo | TYR71 | -0.89 | -0.36 | -1.25 | 0.70 | -0.54 |
| 3exo | GLN73 | -0.93 | 0.23 | -0.7 | 0.10 | -0.60 |
| 3exo | PHE108 | -0.55 | -3.88 | -4.43 | 2.65 | -1.79 |
| 3exo | PHE109 | -0.50 | -0.71 | -1.21 | 0.72 | -0.48 |
| 3exo | ILE110 | -1.49 | -0.20 | -1.69 | 0.03 | -1.66 |
| 3exo | TRP115 | -1.01 | -0.54 | -1.55 | 1.13 | -0.42 |
| 3exo | ILE118 | -0.54 | -0.01 | -0.55 | -0.02 | -0.56 |
