Binding information for 3cct_ligand_3_13.mol2(FDBF02419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cct_ligand_3_13.mol2 | 3cct | 0.659091 | -7.30 | c1cccc(c1)[C@H]1C[N@@H+](C)[C@@H](C(C)C)[C@@H]1C(=O)N | 18 |
Structure and binding mode of 3cct_ligand_3_13.mol2(FDBF02419)
Important binding residues for 3cct_ligand_3_13.mol2(FDBF02419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cct | CYS561 | -1.10 | 0.64 | -0.46 | -0.37 | -0.83 |
| 3cct | LEU562 | -0.98 | 0.42 | -0.56 | -0.40 | -0.96 |
| 3cct | SER565 | -0.36 | -5.39 | -5.75 | 5.42 | -0.33 |
| 3cct | LEU853 | -2.07 | -0.17 | -2.24 | -0.00 | -2.24 |
| 3cct | ALA856 | -1.44 | -1.00 | -2.44 | 1.03 | -1.40 |
| 3cct | LEU857 | -0.87 | -0.15 | -1.02 | 0.42 | -0.59 |
