Binding information for 1qb9_ligand_3_6.mol2(FDBF01693)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1qb9_ligand_3_6.mol2 | 1qb9 | 0.728814 | -6.90 | C1(CC[NH2+]CC1)O[C@@H]1CC[C@H]2[C@H]([N@@H+](C)[C@@H]3[C@@H]2CCCC3)C1 | 21 |
Structure and binding mode of 1qb9_ligand_3_6.mol2(FDBF01693)
Important binding residues for 1qb9_ligand_3_6.mol2(FDBF01693)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1qb9 | ASN85 | -0.61 | -5.60 | -6.21 | 5.17 | -1.05 |
| 1qb9 | LEU87 | -1.73 | -0.04 | -1.77 | -0.32 | -2.08 |
| 1qb9 | TRP199 | -2.58 | -1.10 | -3.68 | 1.16 | -2.53 |
