Binding information for 4ty7_ligand_2_10.mol2(FDBF03161)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ty7_ligand_2_10.mol2 | 4ty7 | 0.774194 | -6.65 | CNC(=O)C1CCCCC1 | 10 |
Structure and binding mode of 4ty7_ligand_2_10.mol2(FDBF03161)
Important binding residues for 4ty7_ligand_2_10.mol2(FDBF03161)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ty7 | HIS57 | -0.58 | -0.33 | -0.91 | 0.54 | -0.36 |
| 4ty7 | ALA190 | -0.98 | -0.37 | -1.35 | 0.63 | -0.72 |
| 4ty7 | CYS191 | -1.34 | 1.57 | 0.23 | -0.65 | -0.42 |
| 4ty7 | LYS192 | -1.43 | -1.94 | -3.37 | 1.23 | -2.14 |
| 4ty7 | GLY193 | -0.49 | -2.57 | -3.06 | 1.57 | -1.48 |
| 4ty7 | ASP194 | -0.70 | 1.55 | 0.85 | -1.94 | -1.10 |
| 4ty7 | SER195 | -1.09 | -2.18 | -3.27 | 2.77 | -0.50 |
| 4ty7 | THR213 | -0.66 | 0.00 | -0.66 | -0.02 | -0.68 |
| 4ty7 | SER214 | -0.87 | -0.57 | -1.44 | 0.90 | -0.53 |
| 4ty7 | TRP215 | -1.00 | 0.28 | -0.72 | 0.23 | -0.49 |
| 4ty7 | GLY216 | -0.65 | -0.17 | -0.82 | 0.38 | -0.44 |
| 4ty7 | CYS219 | -0.46 | -0.13 | -0.59 | 0.24 | -0.34 |
