Binding information for 2f71_ligand_1_2.mol2(FDBF02355)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2f71_ligand_1_2.mol2 | 2f71 | 0.804598 | -7.17 | c1ccc2c(c1)CN(CC2)C(=O)C | 13 |
Structure and binding mode of 2f71_ligand_1_2.mol2(FDBF02355)
Important binding residues for 2f71_ligand_1_2.mol2(FDBF02355)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2f71 | TYR46 | -1.98 | -0.54 | -2.52 | 1.07 | -1.45 |
| 2f71 | VAL49 | -1.04 | 0.16 | -0.88 | -0.17 | -1.06 |
| 2f71 | PHE182 | -1.39 | 0.03 | -1.36 | 0.51 | -0.86 |
| 2f71 | SER216 | -0.43 | 0.02 | -0.41 | 0.08 | -0.33 |
| 2f71 | ALA217 | -1.21 | -0.21 | -1.42 | 0.12 | -1.29 |
| 2f71 | ILE219 | -0.90 | 0.17 | -0.73 | -0.10 | -0.83 |
