Binding information for 4umq_ligand_3_68.mol2(FDBF00885)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4umq_ligand_3_68.mol2 | 4umq | 0.777778 | -6.71 | COc1c(C(=O)N)cccc1 | 11 |
Structure and binding mode of 4umq_ligand_3_68.mol2(FDBF00885)
Important binding residues for 4umq_ligand_3_68.mol2(FDBF00885)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4umq | ILE17 | -1.01 | -0.33 | -1.34 | 0.42 | -0.91 |
| 4umq | VAL25 | -1.13 | -0.17 | -1.3 | 0.03 | -1.28 |
| 4umq | ALA38 | -0.87 | -0.23 | -1.1 | 0.20 | -0.90 |
| 4umq | LEU86 | -0.71 | 0.54 | -0.17 | -0.53 | -0.70 |
| 4umq | TYR88 | -0.68 | -2.20 | -2.88 | 0.99 | -1.90 |
| 4umq | CYS89 | -0.34 | -3.84 | -4.18 | 2.33 | -1.84 |
| 4umq | LEU139 | -1.09 | -0.08 | -1.17 | -0.05 | -1.21 |
| 4umq | ILE149 | -0.84 | 0.12 | -0.72 | -0.22 | -0.94 |
