Binding information for 3d91_ligand_7_8129.mol2(FDBF00348)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d91_ligand_7_8129.mol2 | 3d91 | 1 | -6.62 | C[C@H](NC(=O)C(C)C)C(=O)NC | 12 |
Structure and binding mode of 3d91_ligand_7_8129.mol2(FDBF00348)
Important binding residues for 3d91_ligand_7_8129.mol2(FDBF00348)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d91 | TYR83 | -1.05 | -0.95 | -2 | 0.55 | -1.45 |
| 3d91 | SER84 | -1.04 | -1.48 | -2.52 | 1.73 | -0.78 |
| 3d91 | THR85 | -0.82 | -5.04 | -5.86 | 3.07 | -2.80 |
| 3d91 | GLY228 | -0.90 | -1.78 | -2.68 | 1.77 | -0.91 |
| 3d91 | ALA229 | -1.24 | -2.10 | -3.34 | 0.95 | -2.39 |
| 3d91 | SER230 | -0.50 | -1.77 | -2.27 | 1.55 | -0.72 |
| 3d91 | MET303 | -0.55 | 0.03 | -0.52 | 0.07 | -0.46 |
