Binding information for 4crd_ligand_4_54.mol2(FDBF07500)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4crd_ligand_4_54.mol2 | 4crd | 0.474747 | -7.22 | c1cc(cc(c1)CCC(=O)NC)Cl | 13 |
Structure and binding mode of 4crd_ligand_4_54.mol2(FDBF07500)
Important binding residues for 4crd_ligand_4_54.mol2(FDBF07500)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4crd | ALA190 | -1.22 | -0.65 | -1.87 | 0.67 | -1.20 |
| 4crd | CYS191 | -1.25 | 1.23 | -0.02 | -0.40 | -0.41 |
| 4crd | LYS192 | -1.31 | -0.65 | -1.96 | 0.03 | -1.94 |
| 4crd | GLY193 | -0.38 | -2.87 | -3.25 | 1.48 | -1.77 |
| 4crd | ASP194 | -0.75 | 1.50 | 0.75 | -1.66 | -0.91 |
| 4crd | SER195 | -1.40 | -0.17 | -1.57 | 0.46 | -1.11 |
| 4crd | THR213 | -0.96 | 0.07 | -0.89 | -0.03 | -0.92 |
| 4crd | SER214 | -1.04 | -1.10 | -2.14 | 1.36 | -0.78 |
| 4crd | TRP215 | -1.99 | 0.06 | -1.93 | 0.09 | -1.85 |
| 4crd | GLY216 | -1.18 | 0.18 | -1 | 0.39 | -0.60 |
| 4crd | CYS219 | -0.56 | -0.16 | -0.72 | 0.18 | -0.55 |
| 4crd | GLY226 | -0.62 | -0.31 | -0.93 | -0.02 | -0.94 |
| 4crd | VAL227 | -0.72 | 0.09 | -0.63 | 0.02 | -0.61 |
| 4crd | TYR228 | -0.81 | 0.29 | -0.52 | 0.22 | -0.31 |
