Binding information for 4dgr_ligand_3_50.mol2(FDBF05285)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dgr_ligand_3_50.mol2 | 4dgr | 0.294118 | -5.49 | N(C)/C=C/C | 5 |
Structure and binding mode of 4dgr_ligand_3_50.mol2(FDBF05285)
Important binding residues for 4dgr_ligand_3_50.mol2(FDBF05285)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dgr | ILE222 | -0.24 | 0.00 | -0.24 | -0.17 | -0.41 |
| 4dgr | ARG224 | -0.88 | -0.13 | -1.01 | 0.42 | -0.59 |
| 4dgr | ALA246 | -0.38 | -0.08 | -0.46 | 0.00 | -0.46 |
