Binding information for 4mq1_ligand_3_26.mol2(FDBF07656)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4mq1_ligand_3_26.mol2 | 4mq1 | 0.865385 | -7.33 | CCNC(=O)c1ccc(cc1)Cl | 12 |
Structure and binding mode of 4mq1_ligand_3_26.mol2(FDBF07656)
Important binding residues for 4mq1_ligand_3_26.mol2(FDBF07656)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4mq1 | VAL173 | -1.07 | 0.03 | -1.04 | -0.17 | -1.21 |
| 4mq1 | ALA186 | -0.52 | 0.10 | -0.42 | -0.14 | -0.56 |
| 4mq1 | LYS188 | -0.70 | -7.98 | -8.68 | 6.51 | -2.17 |
| 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 | -0.83 | -0.01 | -0.84 | 0.06 | -0.77 |
| 4mq1 | LEU294 | -0.73 | 0.12 | -0.61 | -0.15 | -0.76 |
| 4mq1 | VAL306 | -1.94 | -0.53 | -2.47 | 0.11 | -2.36 |
