Binding information for 3cct_ligand_2_7.mol2(FDBF02419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cct_ligand_2_7.mol2 | 3cct | 0.74359 | -6.50 | c1cccc(c1)[C@H]1C[N@@H+](C)C[C@@H]1C(=O)N | 15 |
Structure and binding mode of 3cct_ligand_2_7.mol2(FDBF02419)
Important binding residues for 3cct_ligand_2_7.mol2(FDBF02419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cct | CYS561 | -0.49 | 0.66 | 0.17 | -0.56 | -0.39 |
| 3cct | LEU853 | -1.59 | -0.19 | -1.78 | -0.00 | -1.78 |
| 3cct | ALA856 | -1.41 | -0.98 | -2.39 | 1.04 | -1.36 |
| 3cct | LEU857 | -0.85 | -0.14 | -0.99 | 0.40 | -0.59 |
