Binding information for 3gwx_ligand_2_56.mol2(FDBF00076)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gwx_ligand_2_56.mol2 | 3gwx | 1 | -5.88 | C(=C)CC=C | 5 |
Structure and binding mode of 3gwx_ligand_2_56.mol2(FDBF00076)
Important binding residues for 3gwx_ligand_2_56.mol2(FDBF00076)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gwx | THR288 | -0.56 | 0.10 | -0.46 | 0.02 | -0.44 |
| 3gwx | THR289 | -0.46 | 0.01 | -0.45 | 0.14 | -0.31 |
| 3gwx | MET329 | -0.54 | -0.20 | -0.74 | 0.07 | -0.66 |
| 3gwx | LEU330 | -0.99 | 0.00 | -0.99 | -0.08 | -1.06 |
| 3gwx | ILE333 | -0.42 | -0.01 | -0.43 | -0.06 | -0.49 |
