Binding information for 3hd3_ligand_4_212.mol2(FDBF03174)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hd3_ligand_4_212.mol2 | 3hd3 | 0.864865 | -6.73 | CCCNC(=O)C1CCCCC1 | 12 |
Structure and binding mode of 3hd3_ligand_4_212.mol2(FDBF03174)
Important binding residues for 3hd3_ligand_4_212.mol2(FDBF03174)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hd3 | TRP26 | -1.36 | -1.31 | -2.67 | 1.14 | -1.53 |
| 3hd3 | GLY65 | -0.63 | -2.53 | -3.16 | 1.10 | -2.06 |
| 3hd3 | GLY66 | -0.77 | -0.75 | -1.52 | 1.17 | -0.35 |
| 3hd3 | LEU67 | -0.89 | 0.30 | -0.59 | -0.17 | -0.76 |
| 3hd3 | ALA138 | -0.66 | 0.19 | -0.47 | -0.32 | -0.79 |
| 3hd3 | LEU160 | -0.81 | 0.07 | -0.74 | 0.11 | -0.62 |
| 3hd3 | HIS162 | -2.12 | -0.60 | -2.72 | 1.28 | -1.43 |
| 3hd3 | GLY163 | -0.61 | -0.17 | -0.78 | 0.26 | -0.52 |
