Binding information for 4kz6_ligand_1_0.mol2(FDBF00189)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kz6_ligand_1_0.mol2 | 4kz6 | 0.888889 | -6.86 | CC(=O)N1[C@H](C)CCC[C@@H]1C(=O)O | 13 |
Structure and binding mode of 4kz6_ligand_1_0.mol2(FDBF00189)
Important binding residues for 4kz6_ligand_1_0.mol2(FDBF00189)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kz6 | GLY63 | -0.22 | -2.84 | -3.06 | 2.13 | -0.92 |
| 4kz6 | SER64 | 0.39 | -13.50 | -13.11 | 10.59 | -2.52 |
| 4kz6 | LYS67 | -0.22 | -14.14 | -14.36 | 13.65 | -0.71 |
| 4kz6 | LEU119 | -0.74 | -15.27 | -16.01 | 15.66 | -0.35 |
| 4kz6 | GLN120 | 0.27 | -4.97 | -4.7 | 2.18 | -2.52 |
| 4kz6 | ASN152 | 0.30 | -5.10 | -4.8 | 2.19 | -2.60 |
| 4kz6 | TYR221 | -0.75 | 0.52 | -0.23 | -0.34 | -0.57 |
| 4kz6 | LEU293 | -0.91 | 13.95 | 13.04 | -13.70 | -0.65 |
| 4kz6 | LYS315 | -0.08 | -41.21 | -41.29 | 40.96 | -0.33 |
| 4kz6 | GLY317 | -0.59 | -5.07 | -5.66 | 3.38 | -2.28 |
| 4kz6 | ALA318 | -1.34 | -0.36 | -1.7 | 0.12 | -1.58 |
| 4kz6 | ARG349 | -0.11 | -12.41 | -12.52 | 12.13 | -0.39 |
