Binding information for 4ngr_ligand_3_329.mol2(FDBF00885)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngr_ligand_3_329.mol2 | 4ngr | 0.813559 | -5.92 | c1(cc(Br)ccc1C(=O)N)OC | 12 |
Structure and binding mode of 4ngr_ligand_3_329.mol2(FDBF00885)
Important binding residues for 4ngr_ligand_3_329.mol2(FDBF00885)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngr | VAL208 | -0.46 | -0.38 | -0.84 | 0.46 | -0.39 |
| 4ngr | ARG463 | 0.03 | -8.65 | -8.62 | 6.02 | -2.59 |
| 4ngr | TYR700 | -2.52 | 0.16 | -2.36 | 0.08 | -2.27 |
| 4ngr | ALA701 | -0.89 | 0.15 | -0.74 | -0.13 | -0.87 |
