Binding information for 3cdb_ligand_1_11.mol2(FDBF00149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cdb_ligand_1_11.mol2 | 3cdb | 1 | -5.87 | C(C(=O)O)CO | 6 |
Structure and binding mode of 3cdb_ligand_1_11.mol2(FDBF00149)
Important binding residues for 3cdb_ligand_1_11.mol2(FDBF00149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cdb | LYS735 | 1.15 | -72.71 | -71.56 | 63.53 | -8.02 |
| 3cdb | ALA751 | -0.38 | 2.53 | 2.15 | -2.73 | -0.58 |
| 3cdb | LEU853 | -0.61 | -0.44 | -1.05 | 0.20 | -0.84 |
| 3cdb | LEU857 | -0.28 | -1.18 | -1.46 | 1.15 | -0.32 |
| 3cdb | ARG590 | 0.39 | -45.93 | -45.54 | 40.11 | -5.42 |
| 3cdb | THR689 | -0.09 | -2.22 | -2.31 | 1.99 | -0.31 |
| 3cdb | ASP690 | -0.30 | 18.80 | 18.5 | -20.24 | -1.75 |
| 3cdb | LYS691 | -0.41 | -17.15 | -17.56 | 17.01 | -0.55 |
| 3cdb | LYS692 | -0.53 | -24.97 | -25.5 | 22.76 | -2.73 |
