Binding information for 3dv1_ligand_4_30.mol2(FDBF00234)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dv1_ligand_4_30.mol2 | 3dv1 | 1 | -6.58 | CCNC(=O)C(C)C | 8 |
Structure and binding mode of 3dv1_ligand_4_30.mol2(FDBF00234)
Important binding residues for 3dv1_ligand_4_30.mol2(FDBF00234)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dv1 | GLY34 | -0.69 | -2.43 | -3.12 | 1.70 | -1.41 |
| 3dv1 | SER35 | -0.84 | 0.11 | -0.73 | 0.05 | -0.68 |
| 3dv1 | TYR71 | -1.59 | -2.54 | -4.13 | 1.30 | -2.83 |
| 3dv1 | THR72 | -1.02 | -0.73 | -1.75 | 1.31 | -0.44 |
| 3dv1 | ILE126 | -0.48 | -0.03 | -0.51 | 0.12 | -0.39 |
