Binding information for 1a7c_ligand_3_330.mol2(FDBF00336)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1a7c_ligand_3_330.mol2 | 1a7c | 1 | -6.29 | C(=O)(NCCO)CC | 8 |
Structure and binding mode of 1a7c_ligand_3_330.mol2(FDBF00336)
Important binding residues for 1a7c_ligand_3_330.mol2(FDBF00336)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1a7c | THR144 | -0.92 | 0.11 | -0.81 | -0.09 | -0.90 |
| 1a7c | MET147 | -1.55 | -0.36 | -1.91 | 0.51 | -1.40 |
| 1a7c | ILE148 | -0.62 | 0.24 | -0.38 | 0.03 | -0.34 |
| 1a7c | TYR170 | -0.41 | -2.50 | -2.91 | 0.58 | -2.33 |
| 1a7c | PHE171 | -0.58 | -2.06 | -2.64 | 0.75 | -1.89 |
| 1a7c | LYS325 | -0.70 | -1.99 | -2.69 | 1.45 | -1.24 |
| 1a7c | ILE326 | -0.88 | 0.11 | -0.77 | 0.04 | -0.73 |
| 1a7c | PHE372 | -1.55 | -0.23 | -1.78 | 0.44 | -1.35 |
