Binding information for 4tkg_ligand_frag_1.mol2(FDBF01000)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4tkg_ligand_frag_1.mol2 | 4tkg | 1 | -6.30 | C(=O)N1CCN(CC1)C=O | 10 |
Structure and binding mode of 4tkg_ligand_frag_1.mol2(FDBF01000)
Important binding residues for 4tkg_ligand_frag_1.mol2(FDBF01000)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4tkg | HIS1031 | -1.22 | 1.05 | -0.17 | -0.28 | -0.44 |
| 4tkg | PHE1035 | -0.67 | 0.53 | -0.14 | -0.31 | -0.46 |
| 4tkg | ILE1039 | -1.20 | 0.16 | -1.04 | -0.34 | -1.38 |
| 4tkg | PHE1044 | -0.50 | -0.82 | -1.32 | 0.41 | -0.91 |
| 4tkg | ASP1045 | -1.05 | 0.85 | -0.2 | -0.66 | -0.86 |
| 4tkg | HIS1048 | -1.24 | -1.79 | -3.03 | 2.52 | -0.51 |
| 4tkg | ALA1049 | -0.58 | -0.53 | -1.11 | 0.42 | -0.68 |
| 4tkg | TYR1050 | -0.62 | -0.18 | -0.8 | 0.14 | -0.65 |
| 4tkg | ILE1059 | 0.02 | -1.75 | -1.73 | 0.12 | -1.61 |
| 4tkg | TYR1060 | -0.66 | -1.82 | -2.48 | 0.90 | -1.58 |
