Binding information for 3hd3_ligand_3_132.mol2(FDBF03169)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hd3_ligand_3_132.mol2 | 3hd3 | 0.857143 | -6.81 | N(C(=O)C1CCCCC1)CC | 11 |
Structure and binding mode of 3hd3_ligand_3_132.mol2(FDBF03169)
Important binding residues for 3hd3_ligand_3_132.mol2(FDBF03169)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hd3 | TRP26 | -1.29 | -1.29 | -2.58 | 1.13 | -1.46 |
| 3hd3 | GLY65 | -0.71 | -2.54 | -3.25 | 1.13 | -2.12 |
| 3hd3 | GLY66 | -0.77 | -0.75 | -1.52 | 1.16 | -0.35 |
| 3hd3 | LEU67 | -0.88 | 0.30 | -0.58 | -0.16 | -0.75 |
| 3hd3 | MET68 | -0.55 | 0.18 | -0.37 | 0.06 | -0.31 |
| 3hd3 | ALA138 | -0.66 | 0.18 | -0.48 | -0.31 | -0.78 |
| 3hd3 | LEU160 | -0.80 | 0.07 | -0.73 | 0.12 | -0.60 |
| 3hd3 | ASP161 | -1.06 | -4.53 | -5.59 | 4.48 | -1.11 |
| 3hd3 | HIS162 | -1.73 | -0.53 | -2.26 | 0.91 | -1.35 |
| 3hd3 | GLY163 | -0.53 | -0.17 | -0.7 | 0.20 | -0.49 |
