Binding information for 3d91_ligand_1_0.mol2(FDBF00318)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3d91_ligand_1_0.mol2 | 3d91 | 1 | -5.77 | C(C)(C)(C)[S](O)O | 7 |
Structure and binding mode of 3d91_ligand_1_0.mol2(FDBF00318)
Important binding residues for 3d91_ligand_1_0.mol2(FDBF00318)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3d91 | THR85 | -0.64 | -2.72 | -3.36 | 2.78 | -0.58 |
| 3d91 | SER230 | -0.61 | -0.32 | -0.93 | 0.46 | -0.46 |
| 3d91 | TYR231 | -1.34 | -1.91 | -3.25 | 1.81 | -1.44 |
| 3d91 | HIS301 | -0.83 | 3.08 | 2.25 | -2.78 | -0.53 |
