Binding information for 2xnm_ligand_2_18.mol2(FDBF00369)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2xnm_ligand_2_18.mol2 | 2xnm | 0.536082 | -6.83 | [nH+]1c[nH]c2ccc(cc12)O[C@@H]1CC[N@@H+](CC1)C | 17 |
Structure and binding mode of 2xnm_ligand_2_18.mol2(FDBF00369)
Important binding residues for 2xnm_ligand_2_18.mol2(FDBF00369)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2xnm | ILE14 | -0.39 | -2.58 | -2.97 | 2.65 | -0.32 |
| 2xnm | VAL35 | -0.95 | 0.40 | -0.55 | -0.45 | -1.00 |
| 2xnm | TYR88 | -1.46 | -0.08 | -1.54 | -0.88 | -2.42 |
| 2xnm | CYS89 | 0.49 | -3.31 | -2.82 | 1.95 | -0.87 |
| 2xnm | GLY92 | -1.18 | 2.25 | 1.07 | -2.21 | -1.14 |
| 2xnm | PHE148 | -1.27 | 0.17 | -1.1 | -0.32 | -1.43 |
