Binding information for 3btj_ligand_1_1.mol2(FDBF07053)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3btj_ligand_1_1.mol2 | 3btj | 0.764228 | -7.53 | c12c(N([C@H](C=C1N)C)C)cccc2 | 13 |
Structure and binding mode of 3btj_ligand_1_1.mol2(FDBF07053)
Important binding residues for 3btj_ligand_1_1.mol2(FDBF07053)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3btj | GLN58 | -0.65 | -0.12 | -0.77 | 0.37 | -0.40 |
| 3btj | LYS60 | -0.58 | 1.24 | 0.66 | -1.21 | -0.54 |
| 3btj | TRP61 | -2.84 | 0.91 | -1.93 | 0.28 | -1.66 |
| 3btj | GLU90 | -0.36 | 0.34 | -0.02 | -0.51 | -0.54 |
