Binding information for 4qb3_ligand_frag_0.mol2(FDBF02190)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qb3_ligand_frag_0.mol2 | 4qb3 | 1 | -7.05 | [C@@H]12CCNC(=O)[C@@H]1[C@H]1[C@H]([NH2+]2)CCCC1 | 14 |
Structure and binding mode of 4qb3_ligand_frag_0.mol2(FDBF02190)
Important binding residues for 4qb3_ligand_frag_0.mol2(FDBF02190)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qb3 | PRO82 | -0.64 | -0.21 | -0.85 | 0.22 | -0.63 |
| 4qb3 | LEU94 | -0.36 | -1.41 | -1.77 | 1.41 | -0.35 |
| 4qb3 | ASP145 | -1.06 | 3.22 | 2.16 | -3.05 | -0.89 |
| 4qb3 | ILE146 | -2.46 | -2.93 | -5.39 | 1.07 | -4.32 |
| 4qb3 | MET149 | -0.54 | -0.09 | -0.63 | 0.20 | -0.43 |
