Binding information for 2bdl_ligand_3_77.mol2(FDBF06098)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 2bdl_ligand_3_77.mol2 | 2bdl | 1 | -5.64 | [C@@H](O)(C(=O)NCC)C | 8 |
Structure and binding mode of 2bdl_ligand_3_77.mol2(FDBF06098)
Important binding residues for 2bdl_ligand_3_77.mol2(FDBF06098)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 2bdl | GLN19 | 0.42 | -5.95 | -5.53 | 2.92 | -2.61 |
| 2bdl | GLY23 | -0.62 | -2.19 | -2.81 | 0.82 | -1.98 |
| 2bdl | SER24 | -0.55 | -0.11 | -0.66 | 0.09 | -0.57 |
| 2bdl | ALA163 | -0.35 | -0.12 | -0.47 | -0.10 | -0.58 |
