Binding information for 1a7c_ligand_3_345.mol2(FDBF00032)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a7c_ligand_3_345.mol2 | 1a7c | 1 | -6.11 | CNC(=O)CNC=O | 8 |
Structure and binding mode of 1a7c_ligand_3_345.mol2(FDBF00032)
Important binding residues for 1a7c_ligand_3_345.mol2(FDBF00032)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a7c | THR144 | -0.41 | 0.22 | -0.19 | -0.13 | -0.33 |
| 1a7c | MET147 | -0.71 | 0.30 | -0.41 | -0.16 | -0.57 |
| 1a7c | ILE148 | -0.80 | -0.19 | -0.99 | 0.35 | -0.64 |
| 1a7c | LEU169 | 0.19 | -3.78 | -3.59 | 2.30 | -1.29 |
| 1a7c | TYR170 | -1.04 | -1.91 | -2.95 | 0.71 | -2.24 |
| 1a7c | PHE171 | 0.17 | -1.96 | -1.79 | 0.45 | -1.34 |
| 1a7c | VAL324 | -0.88 | -2.05 | -2.93 | 0.19 | -2.75 |
| 1a7c | LYS325 | -0.66 | -4.96 | -5.62 | 2.70 | -2.93 |
| 1a7c | PHE372 | -1.37 | -0.35 | -1.72 | 0.52 | -1.21 |
