Binding information for 3n86_ligand_2_4.mol2(FDBF06298)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3n86_ligand_2_4.mol2 | 3n86 | 0.805556 | -7.31 | CC(=O)Nc1ccccc1 | 10 |
Structure and binding mode of 3n86_ligand_2_4.mol2(FDBF06298)
Important binding residues for 3n86_ligand_2_4.mol2(FDBF06298)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3n86 | PRO11 | -0.45 | 0.04 | -0.41 | 0.00 | -0.41 |
| 3n86 | ASN12 | -1.40 | -3.50 | -4.9 | 1.97 | -2.93 |
| 3n86 | LEU13 | -1.35 | 0.14 | -1.21 | 0.15 | -1.06 |
| 3n86 | ARG15 | -1.36 | -0.95 | -2.31 | 0.45 | -1.86 |
| 3n86 | LEU16 | -0.63 | 0.36 | -0.27 | -0.23 | -0.50 |
| 3n86 | ARG19 | -0.85 | -0.12 | -0.97 | 0.46 | -0.51 |
| 3n86 | GLU20 | -1.26 | 0.70 | -0.56 | -0.32 | -0.87 |
| 3n86 | TYR24 | -2.04 | -1.51 | -3.55 | 1.12 | -2.43 |
| 3n86 | ASP88 | -0.90 | 1.61 | 0.71 | -1.30 | -0.59 |
