Binding information for 4ty6_ligand_2_2.mol2(FDBF03161)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ty6_ligand_2_2.mol2 | 4ty6 | 0.774194 | -6.63 | CNC(=O)C1CCCCC1 | 10 |
Structure and binding mode of 4ty6_ligand_2_2.mol2(FDBF03161)
Important binding residues for 4ty6_ligand_2_2.mol2(FDBF03161)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ty6 | ALA190 | -0.95 | -0.38 | -1.33 | 0.67 | -0.65 |
| 4ty6 | CYS191 | -1.47 | 1.60 | 0.13 | -0.58 | -0.44 |
| 4ty6 | LYS192 | -1.45 | -1.84 | -3.29 | 1.11 | -2.18 |
| 4ty6 | GLY193 | -0.49 | -2.66 | -3.15 | 1.59 | -1.56 |
| 4ty6 | ASP194 | -0.78 | 1.40 | 0.62 | -1.85 | -1.23 |
| 4ty6 | SER195 | -1.14 | -2.17 | -3.31 | 2.41 | -0.90 |
| 4ty6 | THR213 | -0.54 | 0.00 | -0.54 | -0.01 | -0.55 |
| 4ty6 | SER214 | -0.84 | -0.51 | -1.35 | 0.83 | -0.52 |
| 4ty6 | TRP215 | -1.06 | 0.25 | -0.81 | 0.18 | -0.63 |
| 4ty6 | GLY216 | -0.58 | -0.17 | -0.75 | 0.36 | -0.39 |
| 4ty6 | CYS219 | -0.46 | -0.14 | -0.6 | 0.25 | -0.35 |
