Binding information for 1nqc_ligand_2_1.mol2(FDBF07628)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1nqc_ligand_2_1.mol2 | 1nqc | 0.444444 | -6.11 | C(C)NC(=O)N1CCOCC1 | 11 |
Structure and binding mode of 1nqc_ligand_2_1.mol2(FDBF07628)
Important binding residues for 1nqc_ligand_2_1.mol2(FDBF07628)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1nqc | CYS25 | -0.38 | -0.18 | -0.56 | 0.15 | -0.41 |
| 1nqc | GLY68 | -1.59 | -0.24 | -1.83 | 0.72 | -1.11 |
| 1nqc | GLY69 | -1.23 | -1.59 | -2.82 | 1.94 | -0.89 |
| 1nqc | PHE70 | -1.47 | -0.98 | -2.45 | 1.03 | -1.42 |
