Binding information for 4d2t_ligand_3_26.mol2(FDBF00885)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4d2t_ligand_3_26.mol2 | 4d2t | 0.777778 | -6.60 | c1(ccccc1C(=O)N)OC | 11 |
Structure and binding mode of 4d2t_ligand_3_26.mol2(FDBF00885)
Important binding residues for 4d2t_ligand_3_26.mol2(FDBF00885)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4d2t | VAL25 | -1.02 | -0.26 | -1.28 | 0.01 | -1.27 |
| 4d2t | ALA38 | -0.83 | -0.25 | -1.08 | 0.20 | -0.88 |
| 4d2t | LEU86 | -1.06 | 0.57 | -0.49 | -0.57 | -1.06 |
| 4d2t | TYR88 | -0.60 | -1.71 | -2.31 | 1.01 | -1.30 |
| 4d2t | CYS89 | -1.20 | -2.86 | -4.06 | 1.99 | -2.07 |
| 4d2t | LEU139 | -1.12 | 0.32 | -0.8 | -0.08 | -0.88 |
| 4d2t | ILE149 | -0.86 | 0.18 | -0.68 | -0.28 | -0.96 |
