Binding information for 2ddf_ligand_5_200.mol2(FDBF00187)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2ddf_ligand_5_200.mol2 | 2ddf | 1 | -6.71 | N(C(=O)[C@@H](C)CC(C)C)C | 10 |
Structure and binding mode of 2ddf_ligand_5_200.mol2(FDBF00187)
Important binding residues for 2ddf_ligand_5_200.mol2(FDBF00187)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2ddf | THR347 | -0.94 | -3.05 | -3.99 | 1.74 | -2.24 |
| 2ddf | LEU348 | -1.40 | -3.13 | -4.53 | 1.47 | -3.07 |
| 2ddf | VAL402 | -0.79 | -0.17 | -0.96 | 0.24 | -0.71 |
| 2ddf | HIS405 | -1.55 | -0.13 | -1.68 | 0.29 | -1.39 |
| 2ddf | PRO437 | -0.98 | -1.97 | -2.95 | 2.43 | -0.53 |
| 2ddf | ILE438 | -0.86 | 0.11 | -0.75 | 0.22 | -0.53 |
| 2ddf | ALA439 | -1.00 | -0.02 | -1.02 | 0.19 | -0.83 |
