Binding information for 4ngt_ligand_1_3.mol2(FDBF07579)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngt_ligand_1_3.mol2 | 4ngt | 0.913043 | -5.94 | Oc1cccc(c1)Br | 8 |
Structure and binding mode of 4ngt_ligand_1_3.mol2(FDBF07579)
Important binding residues for 4ngt_ligand_1_3.mol2(FDBF07579)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngt | ARG463 | -1.53 | -0.06 | -1.59 | -0.64 | -2.23 |
| 4ngt | THR538 | -0.87 | 0.12 | -0.75 | 0.06 | -0.69 |
| 4ngt | LYS539 | -1.24 | 1.04 | -0.2 | -0.27 | -0.47 |
| 4ngt | ASN540 | -0.33 | 0.03 | -0.3 | -0.05 | -0.35 |
| 4ngt | TRP541 | -1.12 | 0.27 | -0.85 | -0.09 | -0.93 |
