Binding information for 3cd0_ligand_2_7.mol2(FDBF04191)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3cd0_ligand_2_7.mol2 | 3cd0 | 0.62931 | -6.58 | [nH+]1c(c[nH]c1C(=O)NC)c1ccc(cc1)F | 16 |
Structure and binding mode of 3cd0_ligand_2_7.mol2(FDBF04191)
Important binding residues for 3cd0_ligand_2_7.mol2(FDBF04191)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3cd0 | CYS561 | -0.42 | 0.62 | 0.2 | -0.57 | -0.37 |
| 3cd0 | SER852 | -0.46 | -2.00 | -2.46 | 1.94 | -0.52 |
| 3cd0 | LEU853 | -1.86 | -1.00 | -2.86 | 0.92 | -1.93 |
| 3cd0 | ALA856 | -0.69 | 0.11 | -0.58 | -0.11 | -0.69 |
| 3cd0 | LEU857 | -0.64 | -2.09 | -2.73 | 2.25 | -0.48 |
