Binding information for 3hd3_ligand_4_296.mol2(FDBF03174)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hd3_ligand_4_296.mol2 | 3hd3 | 0.864865 | -6.84 | CCCNC(=O)C1CCCCC1 | 12 |
Structure and binding mode of 3hd3_ligand_4_296.mol2(FDBF03174)
Important binding residues for 3hd3_ligand_4_296.mol2(FDBF03174)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hd3 | TRP26 | -1.33 | -1.31 | -2.64 | 1.14 | -1.50 |
| 3hd3 | GLY65 | -0.89 | -2.58 | -3.47 | 1.14 | -2.33 |
| 3hd3 | GLY66 | -0.80 | -0.76 | -1.56 | 1.17 | -0.39 |
| 3hd3 | LEU67 | -0.89 | 0.30 | -0.59 | -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 | -0.79 |
| 3hd3 | LEU160 | -0.81 | 0.07 | -0.74 | 0.13 | -0.61 |
| 3hd3 | ASP161 | -1.12 | -4.50 | -5.62 | 4.55 | -1.07 |
| 3hd3 | HIS162 | -1.75 | -0.54 | -2.29 | 0.93 | -1.36 |
| 3hd3 | GLY163 | -0.53 | -0.16 | -0.69 | 0.20 | -0.49 |
