Binding information for 3btj_ligand_2_10.mol2(FDBF01185)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3btj_ligand_2_10.mol2 | 3btj | 0.707317 | -7.78 | c12c(N([C@H](C=C1N)C)CC)cccc2 | 14 |
Structure and binding mode of 3btj_ligand_2_10.mol2(FDBF01185)
Important binding residues for 3btj_ligand_2_10.mol2(FDBF01185)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3btj | GLN58 | -0.99 | -0.12 | -1.11 | 0.50 | -0.61 |
| 3btj | LYS60 | -0.58 | 1.29 | 0.71 | -1.19 | -0.48 |
| 3btj | TRP61 | -2.91 | 0.91 | -2 | 0.35 | -1.65 |
| 3btj | GLU90 | -0.36 | 0.32 | -0.04 | -0.48 | -0.53 |
