Binding information for 4tkf_ligand_1_2.mol2(FDBF02457)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tkf_ligand_1_2.mol2 | 4tkf | 0.686275 | -7.13 | C(=O)Nc1c2ncccc2ccc1 | 13 |
Structure and binding mode of 4tkf_ligand_1_2.mol2(FDBF02457)
Important binding residues for 4tkf_ligand_1_2.mol2(FDBF02457)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tkf | PHE1035 | -2.23 | 0.52 | -1.71 | 0.05 | -1.66 |
| 4tkf | ALA1038 | -1.13 | -0.52 | -1.65 | 0.19 | -1.47 |
| 4tkf | ILE1039 | -1.74 | -0.19 | -1.93 | 0.13 | -1.80 |
| 4tkf | LYS1042 | -0.83 | 1.52 | 0.69 | -1.17 | -0.48 |
| 4tkf | PHE1044 | -1.08 | -2.19 | -3.27 | 0.70 | -2.57 |
| 4tkf | ASP1045 | -1.04 | -0.28 | -1.32 | -0.18 | -1.50 |
| 4tkf | HIS1048 | -3.36 | -0.24 | -3.6 | 1.42 | -2.17 |
| 4tkf | ILE1059 | -0.35 | -0.00 | -0.35 | -0.02 | -0.37 |
