Binding information for 3cd0_ligand_3_6.mol2(FDBF04191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cd0_ligand_3_6.mol2 | 3cd0 | 0.601504 | -7.38 | [nH]1c(c[n+](c1C(=O)NC)C(C)C)c1ccc(cc1)F | 19 |
Structure and binding mode of 3cd0_ligand_3_6.mol2(FDBF04191)
Important binding residues for 3cd0_ligand_3_6.mol2(FDBF04191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cd0 | CYS561 | -1.00 | 0.65 | -0.35 | -0.18 | -0.53 |
| 3cd0 | LEU562 | -1.03 | 0.31 | -0.72 | -0.29 | -1.01 |
| 3cd0 | HIS752 | -0.69 | -0.64 | -1.33 | 0.89 | -0.45 |
| 3cd0 | SER852 | -0.50 | -0.90 | -1.4 | 0.87 | -0.52 |
| 3cd0 | LEU853 | -2.37 | 0.08 | -2.29 | -0.02 | -2.30 |
| 3cd0 | ALA856 | -0.71 | -0.19 | -0.9 | 0.09 | -0.81 |
| 3cd0 | LEU857 | -0.66 | 0.58 | -0.08 | -0.33 | -0.41 |
