Binding information for 3n86_ligand_1_3.mol2(FDBF01315)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n86_ligand_1_3.mol2 | 3n86 | 1 | -6.90 | O=CNc1ccccc1 | 9 |
Structure and binding mode of 3n86_ligand_1_3.mol2(FDBF01315)
Important binding residues for 3n86_ligand_1_3.mol2(FDBF01315)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n86 | ASN12 | -1.25 | -3.40 | -4.65 | 1.68 | -2.97 |
| 3n86 | LEU13 | -1.05 | 0.10 | -0.95 | 0.09 | -0.86 |
| 3n86 | ARG15 | -1.35 | -0.86 | -2.21 | 0.31 | -1.89 |
| 3n86 | LEU16 | -0.60 | 0.34 | -0.26 | -0.25 | -0.51 |
| 3n86 | ARG19 | -0.84 | 0.00 | -0.84 | 0.32 | -0.52 |
| 3n86 | GLU20 | -1.24 | 0.50 | -0.74 | -0.12 | -0.87 |
| 3n86 | TYR24 | -1.62 | -1.39 | -3.01 | 1.17 | -1.85 |
| 3n86 | ASP88 | -0.77 | 1.44 | 0.67 | -1.19 | -0.52 |
