Binding information for 4umq_ligand_3_58.mol2(FDBF02608)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4umq_ligand_3_58.mol2 | 4umq | 1 | -6.22 | COc1cccc(c1)N | 9 |
Structure and binding mode of 4umq_ligand_3_58.mol2(FDBF02608)
Important binding residues for 4umq_ligand_3_58.mol2(FDBF02608)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4umq | ILE17 | -0.72 | -0.27 | -0.99 | 0.34 | -0.64 |
| 4umq | VAL25 | -1.13 | -0.29 | -1.42 | 0.03 | -1.39 |
| 4umq | ALA38 | -0.58 | -0.23 | -0.81 | 0.12 | -0.69 |
| 4umq | LEU86 | -0.77 | 0.11 | -0.66 | -0.15 | -0.81 |
| 4umq | LEU139 | -0.87 | -0.19 | -1.06 | 0.03 | -1.02 |
| 4umq | ILE149 | -1.11 | 0.17 | -0.94 | -0.22 | -1.16 |
