Binding information for 3cdb_ligand_2_55.mol2(FDBF00152)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cdb_ligand_2_55.mol2 | 3cdb | 1 | -6.26 | C[C@H](CC(=O)O)O | 7 |
Structure and binding mode of 3cdb_ligand_2_55.mol2(FDBF00152)
Important binding residues for 3cdb_ligand_2_55.mol2(FDBF00152)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cdb | LYS735 | 1.15 | -72.64 | -71.49 | 63.54 | -7.96 |
| 3cdb | ALA751 | -0.41 | 2.52 | 2.11 | -2.72 | -0.61 |
| 3cdb | HIS752 | -0.73 | 0.27 | -0.46 | 0.01 | -0.46 |
| 3cdb | LEU853 | -0.78 | -0.44 | -1.22 | 0.21 | -1.01 |
| 3cdb | LEU857 | -0.29 | -1.18 | -1.47 | 1.15 | -0.32 |
| 3cdb | ARG590 | 0.28 | -45.95 | -45.67 | 40.13 | -5.54 |
| 3cdb | THR689 | -0.09 | -2.21 | -2.3 | 1.99 | -0.32 |
| 3cdb | ASP690 | -0.53 | 19.08 | 18.55 | -19.96 | -1.41 |
| 3cdb | LYS692 | -0.55 | -24.93 | -25.48 | 22.79 | -2.70 |
