Binding information for 1ft7_ligand_2_1.mol2(FDBF00030)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ft7_ligand_2_1.mol2 | 1ft7 | 1 | -6.20 | C(C)(C)CC[NH3+] | 6 |
Structure and binding mode of 1ft7_ligand_2_1.mol2(FDBF00030)
Important binding residues for 1ft7_ligand_2_1.mol2(FDBF00030)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ft7 | HIS97 | -0.19 | -14.98 | -15.17 | 14.85 | -0.33 |
| 1ft7 | ASP117 | -0.48 | -38.40 | -38.88 | 26.43 | -12.45 |
| 1ft7 | ASP118 | -0.08 | -41.39 | -41.47 | 39.36 | -2.11 |
| 1ft7 | GLU151 | -0.25 | -28.85 | -29.1 | 27.02 | -2.08 |
| 1ft7 | GLU152 | -0.16 | -27.15 | -27.31 | 23.03 | -4.28 |
| 1ft7 | ASP179 | 0.38 | -52.24 | -51.86 | 31.51 | -20.35 |
| 1ft7 | MET180 | -0.79 | -26.89 | -27.68 | 22.92 | -4.76 |
| 1ft7 | CYS223 | -0.43 | -14.96 | -15.39 | 15.03 | -0.37 |
| 1ft7 | SER228 | -0.59 | 1.52 | 0.93 | -2.15 | -1.21 |
| 1ft7 | ASP229 | -0.04 | -17.41 | -17.45 | 16.96 | -0.49 |
| 1ft7 | PHE244 | -1.02 | 18.92 | 17.9 | -18.32 | -0.42 |
