Binding information for 3bt9_ligand_1_1.mol2(FDBF07054)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bt9_ligand_1_1.mol2 | 3bt9 | 0.839286 | -7.59 | CN1c2c(C(=C[C@H]1C)N)cccc2 | 13 |
Structure and binding mode of 3bt9_ligand_1_1.mol2(FDBF07054)
Important binding residues for 3bt9_ligand_1_1.mol2(FDBF07054)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bt9 | LYS60 | -0.60 | 0.53 | -0.07 | -0.62 | -0.69 |
| 3bt9 | TRP61 | -3.31 | 0.98 | -2.33 | 0.31 | -2.03 |
| 3bt9 | GLU90 | -0.88 | 0.67 | -0.21 | -0.33 | -0.53 |
