Binding information for 4ngr_ligand_5_1946.mol2(FDBF00889)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngr_ligand_5_1946.mol2 | 4ngr | 0.743243 | -6.27 | c1(cc(Br)ccc1C(=O)NC)OCC | 14 |
Structure and binding mode of 4ngr_ligand_5_1946.mol2(FDBF00889)
Important binding residues for 4ngr_ligand_5_1946.mol2(FDBF00889)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngr | LYS207 | -1.16 | 0.86 | -0.3 | -0.07 | -0.37 |
| 4ngr | VAL208 | -0.69 | -0.46 | -1.15 | 0.58 | -0.57 |
| 4ngr | ARG463 | -0.06 | -9.11 | -9.17 | 6.49 | -2.68 |
| 4ngr | TYR700 | -2.97 | 0.14 | -2.83 | 0.21 | -2.62 |
| 4ngr | ALA701 | -0.90 | 0.13 | -0.77 | -0.11 | -0.87 |
