Binding information for 1eed_ligand_5_5382.mol2(FDBF02391)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1eed_ligand_5_5382.mol2 | 1eed | 1 | -6.37 | [C@H](NC(=O)C)(C)[C@H](C)O | 9 |
Structure and binding mode of 1eed_ligand_5_5382.mol2(FDBF02391)
Important binding residues for 1eed_ligand_5_5382.mol2(FDBF02391)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1eed | GLY34 | -0.85 | -0.39 | -1.24 | -0.45 | -1.69 |
| 1eed | SER35 | -0.43 | 0.02 | -0.41 | -0.05 | -0.45 |
| 1eed | TYR75 | -1.63 | -0.85 | -2.48 | 0.97 | -1.51 |
| 1eed | GLY76 | -0.73 | -1.50 | -2.23 | 1.23 | -1.00 |
| 1eed | ASP77 | -0.89 | 2.30 | 1.41 | -2.14 | -0.74 |
| 1eed | LEU120 | -0.34 | -0.01 | -0.35 | -0.11 | -0.46 |
| 1eed | THR216 | -0.11 | -0.10 | -0.21 | -0.18 | -0.38 |
| 1eed | GLY217 | -1.36 | -1.33 | -2.69 | 0.50 | -2.18 |
| 1eed | THR218 | -1.37 | 0.25 | -1.12 | 0.57 | -0.55 |
