Binding information for 3cd0_ligand_1_9.mol2(FDBF00149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cd0_ligand_1_9.mol2 | 3cd0 | 1 | -5.87 | C(C(=O)O)CO | 6 |
Structure and binding mode of 3cd0_ligand_1_9.mol2(FDBF00149)
Important binding residues for 3cd0_ligand_1_9.mol2(FDBF00149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cd0 | LYS735 | 1.72 | -72.69 | -70.97 | 62.94 | -8.04 |
| 3cd0 | ALA751 | -0.57 | 2.56 | 1.99 | -2.71 | -0.72 |
| 3cd0 | LEU853 | -0.68 | -0.34 | -1.02 | 0.04 | -0.98 |
| 3cd0 | ARG590 | -0.04 | -43.77 | -43.81 | 38.70 | -5.12 |
| 3cd0 | MET657 | -0.33 | -15.31 | -15.64 | 15.08 | -0.56 |
| 3cd0 | THR689 | -0.08 | -1.95 | -2.03 | 1.71 | -0.33 |
| 3cd0 | ASP690 | -0.34 | 19.11 | 18.77 | -20.53 | -1.76 |
| 3cd0 | LYS691 | -0.38 | -17.00 | -17.38 | 16.83 | -0.56 |
| 3cd0 | LYS692 | -0.58 | -24.84 | -25.42 | 22.43 | -2.99 |
