Binding information for 4x6n_ligand_3_23.mol2(FDBF07408)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x6n_ligand_3_23.mol2 | 4x6n | 0.647059 | -7.27 | C(=O)(NC)NCc1cccc(c1)Cl | 13 |
Structure and binding mode of 4x6n_ligand_3_23.mol2(FDBF07408)
Important binding residues for 4x6n_ligand_3_23.mol2(FDBF07408)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x6n | HIS57 | -0.58 | -0.27 | -0.85 | 0.50 | -0.35 |
| 4x6n | ALA190 | -1.22 | -0.68 | -1.9 | 0.74 | -1.16 |
| 4x6n | CYS191 | -1.28 | 0.57 | -0.71 | 0.05 | -0.67 |
| 4x6n | LYS192 | -1.27 | -1.44 | -2.71 | 0.33 | -2.37 |
| 4x6n | GLY193 | -0.00 | -3.23 | -3.23 | 1.35 | -1.89 |
| 4x6n | ASP194 | -0.73 | 1.48 | 0.75 | -1.86 | -1.11 |
| 4x6n | SER195 | -1.18 | -3.56 | -4.74 | 2.98 | -1.76 |
| 4x6n | THR213 | -0.83 | 0.00 | -0.83 | -0.17 | -1.00 |
| 4x6n | SER214 | -1.11 | -0.92 | -2.03 | 1.14 | -0.89 |
| 4x6n | TRP215 | -1.96 | 0.27 | -1.69 | 0.17 | -1.52 |
| 4x6n | GLY216 | -1.13 | 0.18 | -0.95 | 0.37 | -0.59 |
| 4x6n | CYS219 | -0.56 | -0.17 | -0.73 | 0.26 | -0.47 |
| 4x6n | GLY226 | -0.62 | -0.23 | -0.85 | -0.14 | -0.99 |
| 4x6n | VAL227 | -0.69 | 0.18 | -0.51 | -0.01 | -0.53 |
