Binding information for 1pot_ligand_3_10.mol2(FDBF00069)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1pot_ligand_3_10.mol2 | 1pot | 1 | -6.20 | C(C[NH2+]C)C | 5 |
Structure and binding mode of 1pot_ligand_3_10.mol2(FDBF00069)
Important binding residues for 1pot_ligand_3_10.mol2(FDBF00069)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1pot | TRP34 | -2.24 | -3.64 | -5.88 | 0.77 | -5.12 |
| 1pot | TYR37 | -1.22 | 0.03 | -1.19 | 0.75 | -0.44 |
| 1pot | SER83 | -0.26 | 1.09 | 0.83 | -1.56 | -0.73 |
| 1pot | TRP229 | -1.57 | 17.75 | 16.18 | -17.62 | -1.44 |
| 1pot | TRP255 | -1.55 | -2.20 | -3.75 | 1.63 | -2.12 |
| 1pot | ASP257 | 0.30 | -52.58 | -52.28 | 49.66 | -2.62 |
| 1pot | TYR293 | -0.69 | -15.67 | -16.36 | 15.71 | -0.66 |
