Binding information for 4mq1_ligand_2_13.mol2(FDBF07656)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mq1_ligand_2_13.mol2 | 4mq1 | 0.788462 | -7.12 | C(=O)(NC)c1ccc(cc1)Cl | 11 |
Structure and binding mode of 4mq1_ligand_2_13.mol2(FDBF07656)
Important binding residues for 4mq1_ligand_2_13.mol2(FDBF07656)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mq1 | VAL173 | -1.04 | 0.04 | -1 | -0.16 | -1.16 |
| 4mq1 | ALA186 | -0.52 | 0.10 | -0.42 | -0.14 | -0.56 |
| 4mq1 | LYS188 | -0.69 | -8.15 | -8.84 | 6.65 | -2.20 |
| 4mq1 | PHE238 | -1.66 | -0.39 | -2.05 | 0.21 | -1.84 |
| 4mq1 | MET240 | -0.31 | -0.06 | -0.37 | 0.05 | -0.32 |
| 4mq1 | LEU241 | -0.82 | -0.01 | -0.83 | 0.06 | -0.77 |
| 4mq1 | LEU294 | -0.70 | 0.12 | -0.58 | -0.16 | -0.74 |
| 4mq1 | VAL306 | -1.82 | -0.54 | -2.36 | 0.12 | -2.23 |
| 4mq1 | ASP307 | -1.36 | 1.45 | 0.09 | -0.46 | -0.37 |
