Binding information for 5aku_ligand_frag_0.mol2(FDBF05021)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 5aku_ligand_frag_0.mol2 | 5aku | 0.587629 | -7.63 | N1CNc2c(C1=O)cccc2 | 11 |
Structure and binding mode of 5aku_ligand_frag_0.mol2(FDBF05021)
Important binding residues for 5aku_ligand_frag_0.mol2(FDBF05021)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 5aku | PHE1030 | -0.31 | -0.06 | -0.37 | -0.09 | -0.47 |
| 5aku | HIS1031 | -1.34 | -1.04 | -2.38 | 0.44 | -1.95 |
| 5aku | GLY1032 | -0.06 | -4.92 | -4.98 | 2.53 | -2.44 |
| 5aku | TYR1050 | -0.80 | -0.24 | -1.04 | 0.44 | -0.60 |
| 5aku | ILE1059 | -0.14 | 0.01 | -0.13 | -0.29 | -0.42 |
| 5aku | TYR1060 | -2.31 | 0.23 | -2.08 | 0.29 | -1.80 |
| 5aku | PHE1061 | -1.25 | -0.29 | -1.54 | 1.02 | -0.51 |
| 5aku | LYS1067 | -1.20 | -0.36 | -1.56 | 0.16 | -1.40 |
| 5aku | SER1068 | -0.98 | -4.67 | -5.65 | 4.24 | -1.42 |
| 5aku | TYR1071 | -3.05 | -1.11 | -4.16 | 2.38 | -1.78 |
