Binding information for 3da9_ligand_2_6.mol2(FDBF00029)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3da9_ligand_2_6.mol2 | 3da9 | 1 | -6.39 | N(C(=O)[C@@H]1CCCN1C=O)C | 11 |
Structure and binding mode of 3da9_ligand_2_6.mol2(FDBF00029)
Important binding residues for 3da9_ligand_2_6.mol2(FDBF00029)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3da9 | HIS79 | -1.47 | 1.77 | 0.3 | -1.45 | -1.15 |
| 3da9 | TRP86 | -1.46 | -1.32 | -2.78 | 1.73 | -1.05 |
| 3da9 | LEU132 | -0.87 | 0.05 | -0.82 | -0.11 | -0.93 |
| 3da9 | SER256 | -0.44 | -4.17 | -4.61 | 3.18 | -1.43 |
| 3da9 | TRP257 | -1.43 | -2.46 | -3.89 | 1.41 | -2.47 |
| 3da9 | GLY258 | -0.39 | -0.82 | -1.21 | 0.30 | -0.91 |
