Binding information for 4x6m_ligand_3_37.mol2(FDBF01818)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x6m_ligand_3_37.mol2 | 4x6m | 0.371429 | -5.77 | C(NC(=O)NC)C | 7 |
Structure and binding mode of 4x6m_ligand_3_37.mol2(FDBF01818)
Important binding residues for 4x6m_ligand_3_37.mol2(FDBF01818)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x6m | HIS57 | -0.60 | -0.47 | -1.07 | 0.72 | -0.35 |
| 4x6m | LYS192 | -1.14 | -1.76 | -2.9 | 0.87 | -2.03 |
| 4x6m | GLY193 | -0.40 | -2.93 | -3.33 | 1.36 | -1.97 |
| 4x6m | ASP194 | -0.63 | 1.11 | 0.48 | -1.44 | -0.95 |
| 4x6m | SER195 | -0.54 | -3.86 | -4.4 | 3.33 | -1.07 |
| 4x6m | THR213 | -0.31 | 0.10 | -0.21 | -0.18 | -0.39 |
