Binding information for 5akw_ligand.mol2(FDBF05559)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5akw_ligand.mol2 | 5akw | 0.603604 | -9.40 | Clc1ccc(cc1)[C@@H]1NC(=O)c2ccccc2N1 | 19 |
Structure and binding mode of 5akw_ligand.mol2(FDBF05559)
Important binding residues for 5akw_ligand.mol2(FDBF05559)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5akw | PHE1030 | -0.31 | 0.01 | -0.3 | -0.11 | -0.40 |
| 5akw | HIS1031 | -1.96 | -0.87 | -2.83 | 0.66 | -2.17 |
| 5akw | GLY1032 | 0.71 | -5.77 | -5.06 | 3.02 | -2.04 |
| 5akw | SER1033 | -0.98 | -0.17 | -1.15 | -0.26 | -1.41 |
| 5akw | PRO1034 | -0.68 | 0.01 | -0.67 | 0.01 | -0.67 |
| 5akw | PHE1035 | -0.51 | 0.10 | -0.41 | 0.01 | -0.39 |
| 5akw | TYR1050 | -2.15 | -0.37 | -2.52 | 0.78 | -1.74 |
| 5akw | ILE1059 | -0.23 | 0.06 | -0.17 | -0.26 | -0.43 |
| 5akw | TYR1060 | -2.76 | -0.14 | -2.9 | 0.85 | -2.06 |
| 5akw | PHE1061 | -1.20 | -0.30 | -1.5 | 0.97 | -0.53 |
| 5akw | ALA1062 | -0.37 | 0.04 | -0.33 | 0.01 | -0.32 |
| 5akw | LYS1067 | -1.22 | 0.06 | -1.16 | -0.16 | -1.32 |
| 5akw | SER1068 | -0.92 | -4.79 | -5.71 | 4.20 | -1.51 |
| 5akw | TYR1071 | -4.36 | -1.49 | -5.85 | 2.15 | -3.69 |
| 5akw | ILE1075 | -0.92 | 0.23 | -0.69 | -0.34 | -1.02 |
