Binding information for 1pot_ligand_2_5.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pot_ligand_2_5.mol2 | 1pot | 1 | -6.10 | C(C[NH3+])C | 4 |
Structure and binding mode of 1pot_ligand_2_5.mol2(FDBF00025)
Important binding residues for 1pot_ligand_2_5.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pot | TRP34 | -1.83 | -3.81 | -5.64 | 0.73 | -4.92 |
| 1pot | TYR37 | -1.16 | -0.03 | -1.19 | 0.55 | -0.64 |
| 1pot | SER83 | -0.09 | 1.15 | 1.06 | -1.56 | -0.50 |
| 1pot | TRP229 | -1.46 | 17.84 | 16.38 | -17.81 | -1.43 |
| 1pot | TRP255 | -1.02 | -2.38 | -3.4 | 1.43 | -1.97 |
| 1pot | ASP257 | 0.32 | -52.72 | -52.4 | 47.19 | -5.22 |
| 1pot | TYR293 | -0.68 | -15.82 | -16.5 | 15.73 | -0.77 |
