Binding information for 3cct_ligand_3_19.mol2(FDBF02419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cct_ligand_3_19.mol2 | 3cct | 0.734177 | -6.74 | c1cccc(c1)[C@H]1C[N@@H+](CC)C[C@@H]1C(=O)N | 16 |
Structure and binding mode of 3cct_ligand_3_19.mol2(FDBF02419)
Important binding residues for 3cct_ligand_3_19.mol2(FDBF02419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cct | CYS561 | -0.50 | 0.65 | 0.15 | -0.54 | -0.39 |
| 3cct | LEU853 | -1.88 | -0.18 | -2.06 | -0.02 | -2.08 |
| 3cct | ALA856 | -1.42 | -0.99 | -2.41 | 1.04 | -1.37 |
| 3cct | LEU857 | -0.87 | -0.14 | -1.01 | 0.41 | -0.60 |
