Binding information for 3cd0_ligand_2_41.mol2(FDBF00152)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cd0_ligand_2_41.mol2 | 3cd0 | 1 | -6.25 | C(C(=O)O)[C@H](O)C | 7 |
Structure and binding mode of 3cd0_ligand_2_41.mol2(FDBF00152)
Important binding residues for 3cd0_ligand_2_41.mol2(FDBF00152)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cd0 | LYS735 | 1.73 | -72.67 | -70.94 | 62.94 | -8.00 |
| 3cd0 | ALA751 | -0.60 | 2.56 | 1.96 | -2.70 | -0.74 |
| 3cd0 | HIS752 | -0.71 | 0.31 | -0.4 | -0.00 | -0.40 |
| 3cd0 | LEU853 | -0.87 | -0.34 | -1.21 | 0.04 | -1.16 |
| 3cd0 | ARG590 | -0.11 | -43.69 | -43.8 | 38.62 | -5.19 |
| 3cd0 | MET657 | -0.38 | -15.39 | -15.77 | 15.17 | -0.60 |
| 3cd0 | THR689 | -0.09 | -1.96 | -2.05 | 1.71 | -0.34 |
| 3cd0 | ASP690 | -0.55 | 19.38 | 18.83 | -20.24 | -1.41 |
| 3cd0 | LYS691 | -0.56 | -17.24 | -17.8 | 17.30 | -0.50 |
| 3cd0 | LYS692 | -0.61 | -24.78 | -25.39 | 22.42 | -2.97 |
