Binding information for 4kz6_ligand_frag_0.mol2(FDBF00189)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kz6_ligand_frag_0.mol2 | 4kz6 | 0.888889 | -6.60 | C[C@@H]1CCC[C@@H](N1C=O)C(=O)O | 12 |
Structure and binding mode of 4kz6_ligand_frag_0.mol2(FDBF00189)
Important binding residues for 4kz6_ligand_frag_0.mol2(FDBF00189)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kz6 | GLY63 | -0.17 | -2.87 | -3.04 | 2.14 | -0.89 |
| 4kz6 | SER64 | 0.50 | -13.49 | -12.99 | 10.65 | -2.34 |
| 4kz6 | LYS67 | -0.20 | -14.01 | -14.21 | 13.40 | -0.81 |
| 4kz6 | LEU119 | -0.71 | -15.16 | -15.87 | 15.50 | -0.37 |
| 4kz6 | GLN120 | 0.17 | -4.72 | -4.55 | 1.97 | -2.58 |
| 4kz6 | ASN152 | 0.25 | -4.77 | -4.52 | 2.06 | -2.46 |
| 4kz6 | LEU293 | -0.90 | 13.89 | 12.99 | -13.64 | -0.65 |
| 4kz6 | LYS315 | -0.08 | -41.17 | -41.25 | 40.89 | -0.36 |
| 4kz6 | GLY317 | -0.58 | -5.07 | -5.65 | 3.40 | -2.24 |
| 4kz6 | ALA318 | -1.33 | -0.25 | -1.58 | -0.18 | -1.76 |
| 4kz6 | ARG349 | -0.11 | -12.39 | -12.5 | 12.11 | -0.40 |
