Binding information for 3cd0_ligand_4_11.mol2(FDBF04191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cd0_ligand_4_11.mol2 | 3cd0 | 0.57971 | -7.51 | Cc1c([nH]c([n+]1C(C)C)C(=O)NC)c1ccc(cc1)F | 20 |
Structure and binding mode of 3cd0_ligand_4_11.mol2(FDBF04191)
Important binding residues for 3cd0_ligand_4_11.mol2(FDBF04191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cd0 | CYS561 | -1.06 | 0.66 | -0.4 | -0.17 | -0.56 |
| 3cd0 | LEU562 | -1.04 | 0.33 | -0.71 | -0.31 | -1.02 |
| 3cd0 | HIS752 | -0.73 | -0.68 | -1.41 | 0.93 | -0.48 |
| 3cd0 | SER852 | -0.50 | -0.88 | -1.38 | 0.86 | -0.51 |
| 3cd0 | LEU853 | -2.46 | 0.09 | -2.37 | -0.02 | -2.39 |
| 3cd0 | ALA856 | -0.71 | -0.21 | -0.92 | 0.10 | -0.82 |
| 3cd0 | LEU857 | -0.67 | 0.65 | -0.02 | -0.39 | -0.41 |
