Binding information for 4umq_ligand_3_0.mol2(FDBF02615)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4umq_ligand_3_0.mol2 | 4umq | 0.857143 | -8.00 | c1(ccccc1)Nc1cc(cc(c1)OC)O | 16 |
Structure and binding mode of 4umq_ligand_3_0.mol2(FDBF02615)
Important binding residues for 4umq_ligand_3_0.mol2(FDBF02615)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4umq | ILE17 | -0.35 | -0.10 | -0.45 | 0.05 | -0.40 |
| 4umq | VAL25 | -0.93 | -0.23 | -1.16 | -0.06 | -1.22 |
| 4umq | ALA38 | -0.58 | -0.09 | -0.67 | -0.03 | -0.70 |
| 4umq | GLU57 | -0.12 | -9.44 | -9.56 | 7.59 | -1.97 |
| 4umq | CYS70 | -1.21 | -0.95 | -2.16 | 1.55 | -0.60 |
| 4umq | LEU86 | -1.60 | -0.16 | -1.76 | 0.01 | -1.75 |
| 4umq | LEU139 | -0.70 | -0.00 | -0.7 | -0.05 | -0.75 |
| 4umq | LEU148 | -0.24 | -0.07 | -0.31 | -0.02 | -0.33 |
| 4umq | ILE149 | -1.84 | -0.98 | -2.82 | 0.47 | -2.35 |
| 4umq | ASP150 | -1.79 | 0.86 | -0.93 | 0.45 | -0.48 |
| 4umq | PHE151 | -0.63 | 0.88 | 0.25 | -0.64 | -0.40 |
