Binding information for 3cd5_ligand_2_32.mol2(FDBF00152)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cd5_ligand_2_32.mol2 | 3cd5 | 1 | -6.27 | C[C@H](CC(=O)O)O | 7 |
Structure and binding mode of 3cd5_ligand_2_32.mol2(FDBF00152)
Important binding residues for 3cd5_ligand_2_32.mol2(FDBF00152)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cd5 | LYS735 | 1.06 | -72.85 | -71.79 | 63.40 | -8.40 |
| 3cd5 | ALA751 | -0.65 | 2.24 | 1.59 | -2.48 | -0.89 |
| 3cd5 | HIS752 | -0.65 | 0.26 | -0.39 | 0.07 | -0.31 |
| 3cd5 | LEU853 | -0.88 | -0.61 | -1.49 | 0.21 | -1.29 |
| 3cd5 | LEU857 | -0.28 | -1.21 | -1.49 | 1.15 | -0.34 |
| 3cd5 | ARG590 | -0.07 | -42.58 | -42.65 | 37.79 | -4.85 |
| 3cd5 | MET657 | -0.26 | -14.27 | -14.53 | 13.92 | -0.61 |
| 3cd5 | SER684 | 1.05 | -11.43 | -10.38 | 9.20 | -1.17 |
| 3cd5 | THR689 | -0.09 | -3.05 | -3.14 | 2.81 | -0.33 |
| 3cd5 | ASP690 | -1.03 | 20.69 | 19.66 | -20.05 | -0.38 |
| 3cd5 | LYS692 | -0.61 | -25.65 | -26.26 | 23.26 | -3.00 |
