Binding information for 3n86_ligand_3_1.mol2(FDBF01732)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n86_ligand_3_1.mol2 | 3n86 | 0.795455 | -7.49 | C(C(=O)Nc1ccccc1)C | 11 |
Structure and binding mode of 3n86_ligand_3_1.mol2(FDBF01732)
Important binding residues for 3n86_ligand_3_1.mol2(FDBF01732)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n86 | PRO11 | -0.51 | 0.09 | -0.42 | -0.03 | -0.44 |
| 3n86 | ASN12 | -1.43 | -3.55 | -4.98 | 1.95 | -3.03 |
| 3n86 | LEU13 | -1.46 | 0.13 | -1.33 | 0.17 | -1.15 |
| 3n86 | ARG15 | -1.36 | -1.03 | -2.39 | 0.54 | -1.85 |
| 3n86 | LEU16 | -0.63 | 0.35 | -0.28 | -0.21 | -0.50 |
| 3n86 | ARG19 | -0.85 | -0.15 | -1 | 0.50 | -0.50 |
| 3n86 | GLU20 | -1.27 | 0.74 | -0.53 | -0.34 | -0.87 |
| 3n86 | TYR24 | -2.12 | -1.46 | -3.58 | 1.28 | -2.30 |
