Binding information for 4ngr_ligand_4_966.mol2(FDBF00887)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngr_ligand_4_966.mol2 | 4ngr | 0.820896 | -6.01 | c1(cc(Br)ccc1C(=O)NC)OC | 13 |
Structure and binding mode of 4ngr_ligand_4_966.mol2(FDBF00887)
Important binding residues for 4ngr_ligand_4_966.mol2(FDBF00887)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngr | VAL208 | -0.47 | -0.38 | -0.85 | 0.46 | -0.40 |
| 4ngr | ARG463 | -0.05 | -9.05 | -9.1 | 6.43 | -2.67 |
| 4ngr | TYR700 | -2.82 | 0.20 | -2.62 | 0.08 | -2.54 |
| 4ngr | ALA701 | -0.89 | 0.14 | -0.75 | -0.12 | -0.87 |
