Binding information for 3hd3_ligand_4_262.mol2(FDBF03169)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hd3_ligand_4_262.mol2 | 3hd3 | 0.857143 | -7.02 | CC(C)NC(=O)C1CCCCC1 | 12 |
Structure and binding mode of 3hd3_ligand_4_262.mol2(FDBF03169)
Important binding residues for 3hd3_ligand_4_262.mol2(FDBF03169)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hd3 | TRP26 | -1.38 | -1.25 | -2.63 | 1.12 | -1.51 |
| 3hd3 | GLY65 | -0.74 | -2.50 | -3.24 | 1.13 | -2.11 |
| 3hd3 | GLY66 | -0.78 | -0.76 | -1.54 | 1.17 | -0.37 |
| 3hd3 | LEU67 | -0.89 | 0.29 | -0.6 | -0.16 | -0.76 |
| 3hd3 | ALA138 | -0.66 | 0.18 | -0.48 | -0.31 | -0.79 |
| 3hd3 | LEU160 | -0.80 | 0.07 | -0.73 | 0.13 | -0.61 |
| 3hd3 | ASP161 | -1.21 | -4.36 | -5.57 | 4.53 | -1.04 |
| 3hd3 | HIS162 | -2.05 | -0.54 | -2.59 | 0.95 | -1.64 |
| 3hd3 | GLY163 | -0.57 | -0.17 | -0.74 | 0.24 | -0.49 |
