Binding information for 4x6m_ligand_3_46.mol2(FDBF07408)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x6m_ligand_3_46.mol2 | 4x6m | 0.647059 | -7.25 | CNC(=O)NCc1cccc(c1)Cl | 13 |
Structure and binding mode of 4x6m_ligand_3_46.mol2(FDBF07408)
Important binding residues for 4x6m_ligand_3_46.mol2(FDBF07408)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x6m | HIS57 | -0.56 | -0.27 | -0.83 | 0.48 | -0.35 |
| 4x6m | ALA190 | -1.29 | -0.84 | -2.13 | 0.81 | -1.32 |
| 4x6m | CYS191 | -1.37 | 1.02 | -0.35 | -0.28 | -0.63 |
| 4x6m | LYS192 | -1.25 | -1.15 | -2.4 | 0.35 | -2.05 |
| 4x6m | GLY193 | -0.42 | -2.87 | -3.29 | 1.34 | -1.95 |
| 4x6m | ASP194 | -0.76 | 1.42 | 0.66 | -1.76 | -1.10 |
| 4x6m | SER195 | -0.79 | -3.91 | -4.7 | 3.12 | -1.59 |
| 4x6m | THR213 | -0.99 | 0.06 | -0.93 | -0.19 | -1.12 |
| 4x6m | SER214 | -1.08 | -0.90 | -1.98 | 1.17 | -0.81 |
| 4x6m | TRP215 | -1.91 | 0.22 | -1.69 | 0.12 | -1.56 |
| 4x6m | GLY216 | -1.12 | 0.07 | -1.05 | 0.44 | -0.60 |
| 4x6m | CYS219 | -0.44 | -0.07 | -0.51 | 0.18 | -0.32 |
| 4x6m | GLY226 | -0.61 | -0.27 | -0.88 | -0.15 | -1.03 |
| 4x6m | VAL227 | -0.71 | 0.14 | -0.57 | 0.06 | -0.50 |
