Binding information for 5akw_ligand_frag_1.mol2(FDBF05559)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5akw_ligand_frag_1.mol2 | 5akw | 0.59375 | -7.57 | O=C1NCNc2ccccc12 | 11 |
Structure and binding mode of 5akw_ligand_frag_1.mol2(FDBF05559)
Important binding residues for 5akw_ligand_frag_1.mol2(FDBF05559)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5akw | PHE1030 | -0.29 | 0.05 | -0.24 | -0.14 | -0.38 |
| 5akw | HIS1031 | -1.44 | -0.87 | -2.31 | 0.43 | -1.89 |
| 5akw | GLY1032 | 0.67 | -5.33 | -4.66 | 2.61 | -2.04 |
| 5akw | TYR1050 | -0.82 | -0.19 | -1.01 | 0.39 | -0.61 |
| 5akw | ILE1059 | -0.14 | 0.05 | -0.09 | -0.28 | -0.37 |
| 5akw | TYR1060 | -2.51 | 0.13 | -2.38 | 0.42 | -1.95 |
| 5akw | PHE1061 | -1.16 | -0.30 | -1.46 | 0.95 | -0.51 |
| 5akw | LYS1067 | -1.20 | -0.18 | -1.38 | 0.08 | -1.30 |
| 5akw | SER1068 | -0.88 | -4.90 | -5.78 | 4.27 | -1.51 |
| 5akw | TYR1071 | -3.17 | -1.18 | -4.35 | 2.29 | -2.06 |
