Binding information for 3cct_ligand_1_7.mol2(FDBF00149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cct_ligand_1_7.mol2 | 3cct | 1 | -5.87 | C(O)CC(=O)O | 6 |
Structure and binding mode of 3cct_ligand_1_7.mol2(FDBF00149)
Important binding residues for 3cct_ligand_1_7.mol2(FDBF00149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cct | LYS735 | 0.81 | -71.20 | -70.39 | 62.72 | -7.67 |
| 3cct | ALA751 | -0.58 | 2.68 | 2.1 | -2.76 | -0.66 |
| 3cct | LEU853 | -0.61 | -0.38 | -0.99 | 0.04 | -0.95 |
| 3cct | LEU857 | -0.29 | -1.20 | -1.49 | 1.13 | -0.35 |
| 3cct | ARG590 | 0.44 | -45.74 | -45.3 | 39.51 | -5.79 |
| 3cct | THR689 | -0.09 | -3.08 | -3.17 | 2.74 | -0.43 |
| 3cct | ASP690 | -0.20 | 18.66 | 18.46 | -20.69 | -2.23 |
| 3cct | LYS691 | -0.41 | -17.25 | -17.66 | 17.00 | -0.66 |
| 3cct | LYS692 | -0.52 | -25.02 | -25.54 | 22.31 | -3.23 |
