Binding information for 1pot_ligand_2_14.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pot_ligand_2_14.mol2 | 1pot | 1 | -6.12 | C([NH3+])CC | 4 |
Structure and binding mode of 1pot_ligand_2_14.mol2(FDBF00025)
Important binding residues for 1pot_ligand_2_14.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pot | TRP34 | -0.96 | 0.25 | -0.71 | -0.01 | -0.72 |
| 1pot | SER83 | -0.51 | -0.49 | -1 | -0.31 | -1.32 |
| 1pot | TYR85 | -0.03 | -21.15 | -21.18 | 18.95 | -2.23 |
| 1pot | ASP168 | -0.54 | -44.34 | -44.88 | 41.57 | -3.30 |
| 1pot | GLU171 | 0.42 | -44.40 | -43.98 | 40.75 | -3.22 |
| 1pot | TRP255 | -1.77 | 0.35 | -1.42 | -0.48 | -1.90 |
| 1pot | GLN327 | 0.64 | -31.11 | -30.47 | 27.31 | -3.16 |
