Binding information for 3ahn_ligand_2_0.mol2(FDBF01099)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ahn_ligand_2_0.mol2 | 3ahn | 0.882353 | -6.99 | c1(ccccc1)CC(=O)N | 10 |
Structure and binding mode of 3ahn_ligand_2_0.mol2(FDBF01099)
Important binding residues for 3ahn_ligand_2_0.mol2(FDBF01099)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ahn | TYR328 | -0.64 | -2.58 | -3.22 | 0.81 | -2.41 |
| 3ahn | CYS329 | -1.30 | -1.29 | -2.59 | 0.86 | -1.73 |
| 3ahn | HIS360 | -1.77 | -0.48 | -2.25 | 1.90 | -0.35 |
| 3ahn | VAL364 | -0.39 | -0.11 | -0.5 | 0.02 | -0.48 |
| 3ahn | TRP377 | -1.67 | -0.01 | -1.68 | 0.46 | -1.22 |
| 3ahn | LEU380 | -0.66 | -1.38 | -2.04 | 1.62 | -0.43 |
| 3ahn | CYS383 | -0.82 | 0.14 | -0.68 | 0.26 | -0.43 |
| 3ahn | GLU384 | -0.35 | -3.27 | -3.62 | 1.91 | -1.71 |
| 3ahn | TYR486 | -0.55 | -0.80 | -1.35 | -0.25 | -1.59 |
