Binding information for 4qb3_ligand_4_4.mol2(FDBF02191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qb3_ligand_4_4.mol2 | 4qb3 | 1 | -7.71 | C(C[N@H+]1[C@@H]2CCNC(=O)[C@@H]2[C@H]2[C@H]1CCCC2)CC | 18 |
Structure and binding mode of 4qb3_ligand_4_4.mol2(FDBF02191)
Important binding residues for 4qb3_ligand_4_4.mol2(FDBF02191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qb3 | PRO82 | -0.78 | -0.26 | -1.04 | 0.32 | -0.72 |
| 4qb3 | VAL87 | -0.62 | 0.17 | -0.45 | -0.19 | -0.63 |
| 4qb3 | LEU94 | -0.96 | -1.54 | -2.5 | 1.72 | -0.78 |
| 4qb3 | TYR139 | -0.68 | -0.17 | -0.85 | 0.42 | -0.43 |
| 4qb3 | ASP145 | -1.08 | 3.27 | 2.19 | -3.09 | -0.90 |
| 4qb3 | ILE146 | -3.05 | -2.96 | -6.01 | 1.02 | -4.99 |
| 4qb3 | MET149 | -0.56 | -0.09 | -0.65 | 0.21 | -0.43 |
