Binding information for 4zxy_ligand.mol2(FDBF00921)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4zxy_ligand.mol2 | 4zxy | 0.46875 | -9.75 | [C@@H]1(C(=O)NCc2cccc(c2)NC(=O)CCCc2ccc1cc2)Nc1ccc2c(nccc2c1)N | 36 |
Structure and binding mode of 4zxy_ligand.mol2(FDBF00921)
Important binding residues for 4zxy_ligand.mol2(FDBF00921)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4zxy | HIS57 | -2.69 | -3.85 | -6.54 | 3.28 | -3.25 |
| 4zxy | THR99 | -0.65 | -0.17 | -0.82 | 0.21 | -0.61 |
| 4zxy | SER190 | -0.85 | -1.47 | -2.32 | 1.63 | -0.70 |
| 4zxy | CYS191 | -1.57 | -1.08 | -2.65 | 1.23 | -1.42 |
| 4zxy | LYS192 | -2.57 | 0.92 | -1.65 | -0.10 | -1.75 |
| 4zxy | SER195 | -1.10 | -1.14 | -2.24 | 1.24 | -1.00 |
| 4zxy | VAL213 | -0.68 | 0.08 | -0.6 | -0.35 | -0.94 |
| 4zxy | SER214 | -1.47 | -0.75 | -2.22 | 1.67 | -0.55 |
| 4zxy | TRP215 | -3.80 | -0.68 | -4.48 | 0.40 | -4.09 |
| 4zxy | GLY216 | -1.99 | -0.33 | -2.32 | 1.81 | -0.50 |
| 4zxy | GLN217 | -0.80 | -0.14 | -0.94 | -0.46 | -1.40 |
| 4zxy | CYS220 | -0.88 | -0.21 | -1.09 | -0.14 | -1.22 |
| 4zxy | ALA221A | -0.18 | -0.39 | -0.57 | 0.17 | -0.40 |
| 4zxy | PHE225 | -0.20 | 0.28 | 0.08 | -0.39 | -0.32 |
| 4zxy | GLY226 | -0.56 | -1.11 | -1.67 | 0.45 | -1.21 |
| 4zxy | VAL227 | -0.47 | 0.09 | -0.38 | 0.02 | -0.36 |
