Binding information for 4ngr_ligand_3_344.mol2(FDBF00889)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4ngr_ligand_3_344.mol2 | 4ngr | 0.727273 | -6.03 | c1(cc(Br)ccc1C(=O)NC)O | 12 |
Structure and binding mode of 4ngr_ligand_3_344.mol2(FDBF00889)
Important binding residues for 4ngr_ligand_3_344.mol2(FDBF00889)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4ngr | LYS207 | -0.52 | 0.18 | -0.34 | 0.00 | -0.34 |
| 4ngr | ARG463 | -0.04 | -8.06 | -8.1 | 5.51 | -2.59 |
| 4ngr | TYR700 | -2.60 | -0.43 | -3.03 | 0.46 | -2.57 |
| 4ngr | ALA701 | -0.88 | 0.16 | -0.72 | -0.12 | -0.84 |
