Binding information for 4kox_ligand_frag_1.mol2(FDBF00101)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4kox_ligand_frag_1.mol2 | 4kox | 1 | -5.74 | COC(=O)C | 5 |
Structure and binding mode of 4kox_ligand_frag_1.mol2(FDBF00101)
Important binding residues for 4kox_ligand_frag_1.mol2(FDBF00101)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4kox | CYS29 | -0.93 | -0.62 | -1.55 | 0.37 | -1.18 |
| 4kox | GLY79 | -0.81 | -0.54 | -1.35 | 0.70 | -0.65 |
| 4kox | ASN80 | -0.74 | -1.16 | -1.9 | 1.26 | -0.64 |
| 4kox | MET81 | -0.79 | -1.27 | -2.06 | 0.63 | -1.43 |
| 4kox | TYR128 | -0.39 | -0.69 | -1.08 | 0.75 | -0.34 |
