Binding information for 3cct_ligand_2_36.mol2(FDBF00152)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cct_ligand_2_36.mol2 | 3cct | 1 | -6.25 | C[C@@H](O)CC(=O)O | 7 |
Structure and binding mode of 3cct_ligand_2_36.mol2(FDBF00152)
Important binding residues for 3cct_ligand_2_36.mol2(FDBF00152)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cct | LYS735 | 0.80 | -71.14 | -70.34 | 62.70 | -7.64 |
| 3cct | ALA751 | -0.61 | 2.68 | 2.07 | -2.75 | -0.68 |
| 3cct | HIS752 | -0.71 | 0.77 | 0.06 | -0.45 | -0.39 |
| 3cct | LEU853 | -0.74 | -0.38 | -1.12 | 0.04 | -1.08 |
| 3cct | LEU857 | -0.30 | -1.20 | -1.5 | 1.14 | -0.36 |
| 3cct | ARG590 | 0.37 | -45.78 | -45.41 | 39.47 | -5.95 |
| 3cct | MET657 | -0.07 | -14.88 | -14.95 | 14.61 | -0.33 |
| 3cct | THR689 | -0.10 | -3.10 | -3.2 | 2.74 | -0.46 |
| 3cct | ASP690 | -0.41 | 18.91 | 18.5 | -20.30 | -1.80 |
| 3cct | LYS691 | -0.43 | -17.52 | -17.95 | 17.55 | -0.39 |
| 3cct | LYS692 | -0.55 | -24.98 | -25.53 | 22.27 | -3.26 |
| 3cct | ARG702 | -0.07 | -7.89 | -7.96 | 7.61 | -0.35 |
