Binding information for 3hd3_ligand_5_338.mol2(FDBF03174)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3hd3_ligand_5_338.mol2 | 3hd3 | 0.864865 | -7.00 | CC[C@H](C)NC(=O)C1CCCCC1 | 13 |
Structure and binding mode of 3hd3_ligand_5_338.mol2(FDBF03174)
Important binding residues for 3hd3_ligand_5_338.mol2(FDBF03174)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3hd3 | TRP26 | -1.40 | -1.26 | -2.66 | 1.14 | -1.52 |
| 3hd3 | GLY65 | -0.74 | -2.52 | -3.26 | 1.12 | -2.15 |
| 3hd3 | GLY66 | -0.78 | -0.75 | -1.53 | 1.18 | -0.36 |
| 3hd3 | LEU67 | -0.89 | 0.30 | -0.59 | -0.16 | -0.76 |
| 3hd3 | ALA138 | -0.66 | 0.18 | -0.48 | -0.32 | -0.80 |
| 3hd3 | LEU160 | -0.81 | 0.07 | -0.74 | 0.11 | -0.64 |
| 3hd3 | HIS162 | -2.18 | -0.57 | -2.75 | 1.30 | -1.46 |
| 3hd3 | GLY163 | -0.62 | -0.17 | -0.79 | 0.27 | -0.52 |
