Binding information for 5ajw_ligand_1_1.mol2(FDBF01315)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5ajw_ligand_1_1.mol2 | 5ajw | 1 | -6.89 | c1(ccccc1)NC=O | 9 |
Structure and binding mode of 5ajw_ligand_1_1.mol2(FDBF01315)
Important binding residues for 5ajw_ligand_1_1.mol2(FDBF01315)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5ajw | ILE50 | -0.57 | 0.05 | -0.52 | -0.08 | -0.60 |
| 5ajw | VAL214 | -0.71 | 0.24 | -0.47 | -0.09 | -0.56 |
| 5ajw | VAL217 | -1.11 | 0.70 | -0.41 | -0.28 | -0.70 |
| 5ajw | GLY218 | -1.10 | -0.70 | -1.8 | 0.84 | -0.97 |
| 5ajw | LEU238 | 0.26 | -3.86 | -3.6 | 2.66 | -0.94 |
| 5ajw | MET239 | -0.44 | 0.08 | -0.36 | 0.04 | -0.32 |
| 5ajw | ILE241 | -1.24 | -1.50 | -2.74 | 1.58 | -1.16 |
| 5ajw | HIS242 | -0.78 | -1.16 | -1.94 | 0.84 | -1.10 |
| 5ajw | VAL243 | -0.59 | -0.32 | -0.91 | 0.48 | -0.43 |
