Binding information for 3d91_ligand_4_1700.mol2(FDBF00336)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d91_ligand_4_1700.mol2 | 3d91 | 1 | -5.96 | C(O)CNC(=O)CC | 8 |
Structure and binding mode of 3d91_ligand_4_1700.mol2(FDBF00336)
Important binding residues for 3d91_ligand_4_1700.mol2(FDBF00336)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d91 | GLY40 | -0.46 | -0.50 | -0.96 | -0.61 | -1.57 |
| 3d91 | TYR83 | -0.92 | -0.84 | -1.76 | 0.62 | -1.14 |
| 3d91 | SER84 | -1.11 | -1.59 | -2.7 | 1.90 | -0.79 |
| 3d91 | THR85 | -1.13 | -0.33 | -1.46 | 0.93 | -0.53 |
| 3d91 | GLY228 | -0.80 | -1.79 | -2.59 | 1.44 | -1.16 |
| 3d91 | ALA229 | -0.74 | 0.30 | -0.44 | 0.03 | -0.40 |
| 3d91 | MET303 | -0.48 | 0.14 | -0.34 | -0.07 | -0.41 |
