Binding information for 4umq_ligand_4_65.mol2(FDBF02610)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4umq_ligand_4_65.mol2 | 4umq | 0.868421 | -7.87 | COc1cccc(c1)Nc1cc(ccc1)O | 16 |
Structure and binding mode of 4umq_ligand_4_65.mol2(FDBF02610)
Important binding residues for 4umq_ligand_4_65.mol2(FDBF02610)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4umq | ILE17 | -0.73 | -0.26 | -0.99 | 0.35 | -0.65 |
| 4umq | VAL25 | -1.24 | -0.24 | -1.48 | -0.00 | -1.48 |
| 4umq | ALA38 | -0.61 | -0.14 | -0.75 | 0.03 | -0.71 |
| 4umq | GLU57 | -0.01 | -9.24 | -9.25 | 7.44 | -1.81 |
| 4umq | CYS70 | -0.82 | -0.26 | -1.08 | 0.66 | -0.42 |
| 4umq | LEU86 | -1.26 | 0.12 | -1.14 | -0.14 | -1.28 |
| 4umq | LEU139 | -0.95 | -0.15 | -1.1 | 0.01 | -1.10 |
| 4umq | ILE149 | -1.30 | -0.51 | -1.81 | 0.12 | -1.69 |
| 4umq | ASP150 | -1.47 | 0.83 | -0.64 | 0.32 | -0.32 |
