Binding information for 3hd3_ligand_2_42.mol2(FDBF03161)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hd3_ligand_2_42.mol2 | 3hd3 | 0.774194 | -6.64 | N(C(=O)C1CCCCC1)C | 10 |
Structure and binding mode of 3hd3_ligand_2_42.mol2(FDBF03161)
Important binding residues for 3hd3_ligand_2_42.mol2(FDBF03161)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hd3 | TRP26 | -1.26 | -1.32 | -2.58 | 1.14 | -1.44 |
| 3hd3 | GLY65 | -0.60 | -2.56 | -3.16 | 1.13 | -2.03 |
| 3hd3 | GLY66 | -0.76 | -0.76 | -1.52 | 1.16 | -0.36 |
| 3hd3 | LEU67 | -0.88 | 0.30 | -0.58 | -0.17 | -0.75 |
| 3hd3 | MET68 | -0.55 | 0.18 | -0.37 | 0.05 | -0.32 |
| 3hd3 | ALA138 | -0.66 | 0.19 | -0.47 | -0.30 | -0.77 |
| 3hd3 | LEU160 | -0.80 | 0.07 | -0.73 | 0.14 | -0.59 |
| 3hd3 | ASP161 | -0.93 | -4.60 | -5.53 | 4.41 | -1.12 |
| 3hd3 | HIS162 | -1.68 | -0.55 | -2.23 | 0.89 | -1.33 |
| 3hd3 | GLY163 | -0.52 | -0.16 | -0.68 | 0.19 | -0.49 |
