Binding information for 3cda_ligand_2_52.mol2(FDBF00152)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cda_ligand_2_52.mol2 | 3cda | 1 | -6.27 | C[C@@H](O)CC(=O)O | 7 |
Structure and binding mode of 3cda_ligand_2_52.mol2(FDBF00152)
Important binding residues for 3cda_ligand_2_52.mol2(FDBF00152)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cda | ARG590 | -0.39 | -44.98 | -45.37 | 38.99 | -6.38 |
| 3cda | MET657 | -0.37 | -15.02 | -15.39 | 14.85 | -0.55 |
| 3cda | SER684 | 0.15 | -9.74 | -9.59 | 8.90 | -0.69 |
| 3cda | THR689 | -0.09 | -1.88 | -1.97 | 1.63 | -0.34 |
| 3cda | ASP690 | -0.45 | 19.28 | 18.83 | -20.21 | -1.38 |
| 3cda | LYS692 | -0.63 | -23.99 | -24.62 | 21.96 | -2.66 |
| 3cda | LYS735 | 0.74 | -72.14 | -71.4 | 63.75 | -7.65 |
| 3cda | ALA751 | -0.43 | 2.32 | 1.89 | -2.55 | -0.66 |
| 3cda | HIS752 | -0.72 | 1.00 | 0.28 | -0.68 | -0.39 |
| 3cda | LEU853 | -0.84 | -0.74 | -1.58 | 0.37 | -1.22 |
| 3cda | LEU857 | -0.28 | -1.14 | -1.42 | 1.06 | -0.37 |
