Binding information for 3dv1_ligand_3_25.mol2(FDBF00031)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dv1_ligand_3_25.mol2 | 3dv1 | 1 | -6.26 | C(=O)(NC)C(C)C | 7 |
Structure and binding mode of 3dv1_ligand_3_25.mol2(FDBF00031)
Important binding residues for 3dv1_ligand_3_25.mol2(FDBF00031)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dv1 | GLY34 | -0.50 | -2.56 | -3.06 | 1.63 | -1.43 |
| 3dv1 | SER35 | -0.58 | 0.11 | -0.47 | -0.07 | -0.54 |
| 3dv1 | TYR71 | -1.48 | -2.53 | -4.01 | 1.24 | -2.77 |
| 3dv1 | THR72 | -1.01 | -0.73 | -1.74 | 1.28 | -0.45 |
