Binding information for 3m67_ligand_1_3.mol2(FDBF03834)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m67_ligand_1_3.mol2 | 3m67 | 0.806452 | -6.55 | C(O)c1ccc(cc1)Cl | 9 |
Structure and binding mode of 3m67_ligand_1_3.mol2(FDBF03834)
Important binding residues for 3m67_ligand_1_3.mol2(FDBF03834)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3m67 | GLN92 | -0.67 | -0.10 | -0.77 | 0.22 | -0.55 |
| 3m67 | HIS119 | -0.22 | -0.03 | -0.25 | -0.57 | -0.82 |
| 3m67 | VAL121 | -1.22 | -0.17 | -1.39 | -0.02 | -1.41 |
| 3m67 | LEU141 | -0.50 | -0.45 | -0.95 | 0.57 | -0.39 |
| 3m67 | LEU198 | -0.81 | -0.02 | -0.83 | -0.06 | -0.90 |
| 3m67 | THR200 | -0.83 | -0.16 | -0.99 | 0.62 | -0.37 |
