Binding information for 4od9_ligand_4_9.mol2(FDBF00186)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4od9_ligand_4_9.mol2 | 4od9 | 1 | -6.52 | CCC(=O)NCc1ccccc1 | 12 |
Structure and binding mode of 4od9_ligand_4_9.mol2(FDBF00186)
Important binding residues for 4od9_ligand_4_9.mol2(FDBF00186)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4od9 | TYR78 | -0.80 | -1.38 | -2.18 | 1.08 | -1.10 |
| 4od9 | GLY79 | -1.15 | -3.47 | -4.62 | 2.29 | -2.33 |
| 4od9 | SER80 | -0.47 | -0.27 | -0.74 | 0.43 | -0.31 |
| 4od9 | THR234 | -0.76 | -2.20 | -2.96 | 1.16 | -1.81 |
| 4od9 | VAL238 | -0.50 | -0.73 | -1.23 | 0.92 | -0.31 |
| 4od9 | MET309 | -0.78 | -0.25 | -1.03 | 0.12 | -0.92 |
| 4od9 | ILE311 | -0.53 | 0.05 | -0.48 | -0.10 | -0.58 |
| 4od9 | ILE320 | -0.85 | 0.19 | -0.66 | -0.30 | -0.97 |
