Binding information for 3m67_ligand_2_7.mol2(FDBF03178)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3m67_ligand_2_7.mol2 | 3m67 | 0.714286 | -6.87 | [C@@H](O)(C)c1ccc(cc1)Cl | 10 |
Structure and binding mode of 3m67_ligand_2_7.mol2(FDBF03178)
Important binding residues for 3m67_ligand_2_7.mol2(FDBF03178)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3m67 | GLN92 | -0.67 | -0.40 | -1.07 | 0.35 | -0.72 |
| 3m67 | HIS119 | -0.23 | 0.01 | -0.22 | -0.65 | -0.87 |
| 3m67 | VAL121 | -1.22 | -0.22 | -1.44 | 0.03 | -1.42 |
| 3m67 | LEU141 | -0.51 | -0.80 | -1.31 | 0.91 | -0.39 |
| 3m67 | LEU198 | -0.86 | -0.05 | -0.91 | -0.05 | -0.96 |
| 3m67 | THR199 | -0.29 | -0.07 | -0.36 | 0.00 | -0.36 |
