Binding information for 3bt9_ligand_2_10.mol2(FDBF07054)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3bt9_ligand_2_10.mol2 | 3bt9 | 0.817391 | -7.84 | C(C)N1c2c(C(=C[C@H]1C)N)cccc2 | 14 |
Structure and binding mode of 3bt9_ligand_2_10.mol2(FDBF07054)
Important binding residues for 3bt9_ligand_2_10.mol2(FDBF07054)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3bt9 | LYS60 | -0.68 | 0.54 | -0.14 | -0.57 | -0.71 |
| 3bt9 | TRP61 | -3.35 | 0.97 | -2.38 | 0.39 | -2.00 |
| 3bt9 | GLU90 | -0.89 | 0.60 | -0.29 | -0.21 | -0.50 |
