Binding information for 3myq_ligand_1_3.mol2(FDBF03834)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3myq_ligand_1_3.mol2 | 3myq | 0.806452 | -6.61 | C(O)c1ccc(cc1)Cl | 9 |
Structure and binding mode of 3myq_ligand_1_3.mol2(FDBF03834)
Important binding residues for 3myq_ligand_1_3.mol2(FDBF03834)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3myq | HIS119 | -0.24 | -0.31 | -0.55 | -0.42 | -0.97 |
| 3myq | VAL121 | -1.18 | -0.16 | -1.34 | 0.01 | -1.32 |
| 3myq | LEU141 | -0.45 | -0.62 | -1.07 | 0.73 | -0.34 |
| 3myq | LEU198 | -1.07 | -0.19 | -1.26 | -0.02 | -1.27 |
| 3myq | THR199 | -0.33 | -0.11 | -0.44 | -0.02 | -0.47 |
