Binding information for 4oty_ligand_1_1.mol2(FDBF00641)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4oty_ligand_1_1.mol2 | 4oty | 1 | -7.04 | Nc1ccc(cc1)C | 8 |
Structure and binding mode of 4oty_ligand_1_1.mol2(FDBF00641)
Important binding residues for 4oty_ligand_1_1.mol2(FDBF00641)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4oty | VAL349 | -0.50 | 0.06 | -0.44 | -0.01 | -0.45 |
| 4oty | LEU352 | -0.70 | 0.19 | -0.51 | -0.28 | -0.78 |
| 4oty | PHE381 | -0.60 | -0.22 | -0.82 | 0.42 | -0.40 |
| 4oty | LEU384 | -0.70 | -0.01 | -0.71 | 0.07 | -0.64 |
| 4oty | TYR385 | -1.05 | -0.23 | -1.28 | 0.68 | -0.60 |
| 4oty | MET522 | -0.79 | -0.48 | -1.27 | 0.62 | -0.65 |
| 4oty | VAL523 | -0.84 | 0.06 | -0.78 | -0.00 | -0.78 |
| 4oty | GLY526 | -0.48 | -0.04 | -0.52 | -0.17 | -0.69 |
| 4oty | ALA527 | -0.89 | 0.38 | -0.51 | -0.31 | -0.83 |
| 4oty | SER530 | -0.39 | -0.39 | -0.78 | 0.45 | -0.32 |
