Binding information for 1pot_ligand_1_5.mol2(FDBF00040)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pot_ligand_1_5.mol2 | 1pot | 1 | -5.90 | C([NH3+])C | 3 |
Structure and binding mode of 1pot_ligand_1_5.mol2(FDBF00040)
Important binding residues for 1pot_ligand_1_5.mol2(FDBF00040)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pot | TRP34 | -0.51 | 0.30 | -0.21 | -0.31 | -0.52 |
| 1pot | GLU63 | -0.02 | -37.25 | -37.27 | 36.97 | -0.31 |
| 1pot | SER83 | -0.38 | -0.63 | -1.01 | -0.13 | -1.14 |
| 1pot | TYR85 | -0.01 | -21.05 | -21.06 | 18.82 | -2.25 |
| 1pot | ASP168 | -0.50 | -44.66 | -45.16 | 41.87 | -3.29 |
| 1pot | GLU171 | 0.50 | -45.21 | -44.71 | 41.19 | -3.53 |
| 1pot | TRP255 | -1.35 | 0.35 | -1 | -0.78 | -1.78 |
| 1pot | GLN327 | 0.64 | -31.36 | -30.72 | 27.40 | -3.32 |
