Binding information for 3hd3_ligand_3_82.mol2(FDBF07592)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hd3_ligand_3_82.mol2 | 3hd3 | 0.933333 | -5.33 | CCC/N=C\O | 6 |
Structure and binding mode of 3hd3_ligand_3_82.mol2(FDBF07592)
Important binding residues for 3hd3_ligand_3_82.mol2(FDBF07592)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hd3 | GLY23 | -0.70 | -0.87 | -1.57 | 1.09 | -0.48 |
| 3hd3 | GLY65 | -0.38 | -0.35 | -0.73 | 0.08 | -0.66 |
| 3hd3 | GLY66 | -0.33 | -0.64 | -0.97 | 0.32 | -0.65 |
| 3hd3 | HIS162 | -0.96 | 0.00 | -0.96 | 0.60 | -0.36 |
