Binding information for 3cct_ligand_3_35.mol2(FDBF02419)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cct_ligand_3_35.mol2 | 3cct | 0.886364 | -7.15 | c1cccc(c1)[C@H]1C[N@@H+](C)C[C@@H]1C(=O)Nc1ccccc1O | 22 |
Structure and binding mode of 3cct_ligand_3_35.mol2(FDBF02419)
Important binding residues for 3cct_ligand_3_35.mol2(FDBF02419)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cct | CYS561 | -0.71 | 0.38 | -0.33 | -0.27 | -0.60 |
| 3cct | ARG568 | -1.24 | -3.13 | -4.37 | 3.82 | -0.56 |
| 3cct | LEU853 | -1.73 | -0.13 | -1.86 | -0.09 | -1.96 |
| 3cct | ALA856 | -1.98 | -1.25 | -3.23 | 1.19 | -2.04 |
| 3cct | LEU857 | -0.89 | -0.15 | -1.04 | 0.48 | -0.57 |
