Binding information for 4qb3_ligand_2_9.mol2(FDBF02191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qb3_ligand_2_9.mol2 | 4qb3 | 1 | -7.34 | CC[N@H+]1[C@@H]2CCNC(=O)[C@@H]2[C@H]2[C@H]1CCCC2 | 16 |
Structure and binding mode of 4qb3_ligand_2_9.mol2(FDBF02191)
Important binding residues for 4qb3_ligand_2_9.mol2(FDBF02191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qb3 | PRO82 | -0.72 | -0.24 | -0.96 | 0.27 | -0.70 |
| 4qb3 | LEU94 | -0.47 | -1.50 | -1.97 | 1.57 | -0.40 |
| 4qb3 | ASP145 | -1.08 | 3.24 | 2.16 | -3.05 | -0.89 |
| 4qb3 | ILE146 | -2.71 | -2.95 | -5.66 | 1.05 | -4.60 |
| 4qb3 | MET149 | -0.55 | -0.09 | -0.64 | 0.21 | -0.43 |
