Binding information for 1pot_ligand_2_0.mol2(FDBF00025)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pot_ligand_2_0.mol2 | 1pot | 1 | -6.11 | CCC[NH3+] | 4 |
Structure and binding mode of 1pot_ligand_2_0.mol2(FDBF00025)
Important binding residues for 1pot_ligand_2_0.mol2(FDBF00025)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pot | THR35 | -0.57 | -0.80 | -1.37 | -0.39 | -1.76 |
| 1pot | GLU36 | -0.12 | -41.07 | -41.19 | 39.68 | -1.51 |
| 1pot | TYR37 | -1.44 | -0.29 | -1.73 | -0.43 | -2.16 |
| 1pot | ASP212 | -0.13 | -25.04 | -25.17 | 24.40 | -0.76 |
| 1pot | TRP229 | -1.37 | 17.60 | 16.23 | -17.68 | -1.45 |
| 1pot | TRP255 | -0.54 | -0.17 | -0.71 | 0.34 | -0.38 |
| 1pot | TYR293 | -0.91 | -15.86 | -16.77 | 16.06 | -0.71 |
