Binding information for 4x6m_ligand_1_7.mol2(FDBF03644)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4x6m_ligand_1_7.mol2 | 4x6m | 1 | -6.79 | c1(ccc(cc1)C[NH3+])Cl | 9 |
Structure and binding mode of 4x6m_ligand_1_7.mol2(FDBF03644)
Important binding residues for 4x6m_ligand_1_7.mol2(FDBF03644)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4x6m | ALA190 | -1.25 | -1.44 | -2.69 | 1.75 | -0.94 |
| 4x6m | ASP194 | -0.17 | -16.49 | -16.66 | 16.19 | -0.46 |
| 4x6m | THR213 | -0.75 | 1.10 | 0.35 | -0.73 | -0.38 |
| 4x6m | SER214 | -0.79 | -1.26 | -2.05 | 1.52 | -0.53 |
| 4x6m | TRP215 | -1.68 | 1.43 | -0.25 | -0.82 | -1.07 |
| 4x6m | GLY216 | -1.28 | -4.06 | -5.34 | 3.81 | -1.53 |
| 4x6m | GLY218 | -0.51 | -7.01 | -7.52 | 5.35 | -2.17 |
| 4x6m | CYS219 | -0.71 | -2.46 | -3.17 | 1.56 | -1.60 |
| 4x6m | GLY226 | -0.61 | 1.67 | 1.06 | -1.63 | -0.58 |
| 4x6m | VAL227 | -0.69 | -1.08 | -1.77 | 1.10 | -0.68 |
| 4x6m | TYR228 | -0.84 | -0.17 | -1.01 | 0.42 | -0.59 |
