Binding information for 3d91_ligand_3_449.mol2(FDBF00032)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d91_ligand_3_449.mol2 | 3d91 | 1 | -5.72 | C(NC=O)C(=O)NC | 8 |
Structure and binding mode of 3d91_ligand_3_449.mol2(FDBF00032)
Important binding residues for 3d91_ligand_3_449.mol2(FDBF00032)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d91 | TYR83 | -0.99 | -0.87 | -1.86 | 0.45 | -1.41 |
| 3d91 | SER84 | -0.83 | -1.45 | -2.28 | 1.42 | -0.85 |
| 3d91 | THR85 | -0.50 | -5.36 | -5.86 | 3.25 | -2.60 |
| 3d91 | GLY228 | -0.76 | -1.87 | -2.63 | 1.86 | -0.77 |
| 3d91 | ALA229 | -0.98 | -1.92 | -2.9 | 0.89 | -2.00 |
| 3d91 | SER230 | -0.52 | -1.62 | -2.14 | 0.97 | -1.16 |
