Binding information for 3cd5_ligand_1_8.mol2(FDBF00149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cd5_ligand_1_8.mol2 | 3cd5 | 1 | -5.88 | C(C(=O)O)CO | 6 |
Structure and binding mode of 3cd5_ligand_1_8.mol2(FDBF00149)
Important binding residues for 3cd5_ligand_1_8.mol2(FDBF00149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cd5 | LYS735 | 1.08 | -72.98 | -71.9 | 63.41 | -8.48 |
| 3cd5 | ALA751 | -0.62 | 2.26 | 1.64 | -2.48 | -0.84 |
| 3cd5 | LEU853 | -0.70 | -0.62 | -1.32 | 0.20 | -1.11 |
| 3cd5 | LEU857 | -0.26 | -1.21 | -1.47 | 1.15 | -0.33 |
| 3cd5 | ARG590 | 0.03 | -42.58 | -42.55 | 37.78 | -4.78 |
| 3cd5 | MET657 | -0.19 | -14.17 | -14.36 | 13.81 | -0.54 |
| 3cd5 | SER684 | 1.06 | -11.45 | -10.39 | 9.23 | -1.16 |
| 3cd5 | THR689 | -0.09 | -3.06 | -3.15 | 2.82 | -0.33 |
| 3cd5 | ASP690 | -0.82 | 20.35 | 19.53 | -20.16 | -0.63 |
| 3cd5 | LYS691 | -0.43 | -17.20 | -17.63 | 17.09 | -0.53 |
| 3cd5 | LYS692 | -0.58 | -25.79 | -26.37 | 23.27 | -3.10 |
