Binding information for 3gwx_ligand_3_219.mol2(FDBF00080)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3gwx_ligand_3_219.mol2 | 3gwx | 1 | -6.37 | C(C)/C=C\CC=C | 7 |
Structure and binding mode of 3gwx_ligand_3_219.mol2(FDBF00080)
Important binding residues for 3gwx_ligand_3_219.mol2(FDBF00080)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3gwx | MET228 | -0.89 | -0.18 | -1.07 | 0.35 | -0.72 |
| 3gwx | THR288 | -0.44 | 0.03 | -0.41 | 0.09 | -0.32 |
| 3gwx | MET329 | -1.20 | -0.25 | -1.45 | 0.24 | -1.20 |
| 3gwx | LEU330 | -0.97 | -0.03 | -1 | -0.01 | -1.01 |
| 3gwx | ILE333 | -0.89 | -0.01 | -0.9 | -0.09 | -0.99 |
