Binding information for 2nqi_ligand_4_560.mol2(FDBF06098)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2nqi_ligand_4_560.mol2 | 2nqi | 1 | -5.78 | C(C)NC(=O)[C@H](O)C | 8 |
Structure and binding mode of 2nqi_ligand_4_560.mol2(FDBF06098)
Important binding residues for 2nqi_ligand_4_560.mol2(FDBF06098)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2nqi | TRP116 | -1.16 | -0.97 | -2.13 | 1.11 | -1.01 |
| 2nqi | GLY207 | -0.04 | -2.04 | -2.08 | 0.96 | -1.12 |
| 2nqi | GLY271 | -0.19 | -2.72 | -2.91 | 2.24 | -0.67 |
| 2nqi | HIS272 | -0.88 | -0.15 | -1.03 | 0.53 | -0.49 |
| 2nqi | ALA273 | -0.46 | -0.04 | -0.5 | 0.12 | -0.37 |
