Binding information for 4ngt_ligand_2_46.mol2(FDBF05863)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngt_ligand_2_46.mol2 | 4ngt | 0.75 | -6.17 | CNC(=O)Nc1ccc(cc1)Br | 12 |
Structure and binding mode of 4ngt_ligand_2_46.mol2(FDBF05863)
Important binding residues for 4ngt_ligand_2_46.mol2(FDBF05863)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngt | ARG463 | -1.86 | 2.76 | 0.9 | -2.11 | -1.21 |
| 4ngt | THR538 | -0.92 | 0.02 | -0.9 | 0.17 | -0.73 |
| 4ngt | LYS539 | -1.30 | -1.99 | -3.29 | 2.89 | -0.41 |
| 4ngt | ASN540 | -0.34 | 0.12 | -0.22 | -0.14 | -0.36 |
| 4ngt | TRP541 | -1.12 | 0.30 | -0.82 | -0.09 | -0.91 |
| 4ngt | TYR700 | -0.65 | -0.50 | -1.15 | 0.47 | -0.67 |
