Binding information for 3dow_ligand_3_304.mol2(FDBF01238)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3dow_ligand_3_304.mol2 | 3dow | 0.820513 | -6.91 | C(NC=O)C[C@H]1C[NH2+][C@H]2[C@@H]1CCCC2 | 14 |
Structure and binding mode of 3dow_ligand_3_304.mol2(FDBF01238)
Important binding residues for 3dow_ligand_3_304.mol2(FDBF01238)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3dow | ILE23 | -1.53 | -0.07 | -1.6 | -0.25 | -1.85 |
| 3dow | PRO32 | -0.89 | -0.16 | -1.05 | 0.12 | -0.93 |
| 3dow | VAL33 | -0.54 | 0.12 | -0.42 | -0.13 | -0.56 |
| 3dow | ILE34 | -0.48 | -0.15 | -0.63 | 0.17 | -0.46 |
| 3dow | LYS50 | -2.53 | -2.04 | -4.57 | 1.35 | -3.22 |
| 3dow | TYR51 | -0.98 | 0.35 | -0.63 | -0.09 | -0.73 |
| 3dow | PHE106 | -0.83 | -0.15 | -0.98 | 0.45 | -0.53 |
