Binding information for 4x6o_ligand_4_0.mol2(FDBF07500)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x6o_ligand_4_0.mol2 | 4x6o | 0.474747 | -7.23 | c1(cccc(Cl)c1)CCC(=O)NC | 13 |
Structure and binding mode of 4x6o_ligand_4_0.mol2(FDBF07500)
Important binding residues for 4x6o_ligand_4_0.mol2(FDBF07500)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x6o | HIS57 | -0.54 | -0.19 | -0.73 | 0.42 | -0.31 |
| 4x6o | ALA190 | -1.30 | -0.68 | -1.98 | 0.89 | -1.09 |
| 4x6o | LYS192 | -1.35 | -0.66 | -2.01 | -0.08 | -2.08 |
| 4x6o | GLY193 | 0.12 | -3.27 | -3.15 | 1.51 | -1.64 |
| 4x6o | ASP194 | -0.78 | 1.50 | 0.72 | -1.84 | -1.13 |
| 4x6o | SER195 | -1.09 | -3.53 | -4.62 | 3.33 | -1.30 |
| 4x6o | THR213 | -1.01 | -0.03 | -1.04 | 0.00 | -1.04 |
| 4x6o | SER214 | -1.06 | -1.08 | -2.14 | 1.28 | -0.85 |
| 4x6o | TRP215 | -1.93 | 0.11 | -1.82 | 0.13 | -1.70 |
| 4x6o | GLY216 | -1.15 | 0.13 | -1.02 | 0.38 | -0.63 |
| 4x6o | CYS219 | -0.60 | -0.19 | -0.79 | 0.22 | -0.56 |
| 4x6o | GLY226 | -0.59 | -0.34 | -0.93 | -0.06 | -0.99 |
| 4x6o | VAL227 | -0.70 | 0.12 | -0.58 | 0.01 | -0.57 |
| 4x6o | TYR228 | -0.77 | 0.26 | -0.51 | 0.20 | -0.31 |
