Binding information for 4cgj_ligand_1_3.mol2(FDBF03033)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4cgj_ligand_1_3.mol2 | 4cgj | 0.875 | -6.87 | c1ccc2c(c1)CC(C2)NC=O | 12 |
Structure and binding mode of 4cgj_ligand_1_3.mol2(FDBF03033)
Important binding residues for 4cgj_ligand_1_3.mol2(FDBF03033)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4cgj | GLN168 | -0.07 | -3.52 | -3.59 | 2.97 | -0.62 |
| 4cgj | ALA169 | -0.61 | 0.02 | -0.59 | 0.19 | -0.40 |
| 4cgj | THR174 | -0.89 | 0.12 | -0.77 | 0.05 | -0.72 |
| 4cgj | MET178 | -1.01 | -0.62 | -1.63 | 0.55 | -1.08 |
| 4cgj | ALA98 | -0.49 | -0.34 | -0.83 | 0.32 | -0.51 |
| 4cgj | LEU102 | -0.83 | 0.09 | -0.74 | -0.12 | -0.86 |
| 4cgj | ALA128 | -0.64 | -0.63 | -1.27 | 0.44 | -0.83 |
| 4cgj | ALA129 | -0.94 | -0.32 | -1.26 | 0.31 | -0.96 |
| 4cgj | TRP132 | -0.87 | 0.18 | -0.69 | 0.11 | -0.58 |
