Binding information for 4btk_ligand_2_2.mol2(FDBF02873)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4btk_ligand_2_2.mol2 | 4btk | 0.756098 | -8.62 | N(c1ncnc2c1cccc2)c1cc(ccc1)O | 18 |
Structure and binding mode of 4btk_ligand_2_2.mol2(FDBF02873)
Important binding residues for 4btk_ligand_2_2.mol2(FDBF02873)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4btk | ILE64 | -0.97 | -0.10 | -1.07 | 0.05 | -1.02 |
| 4btk | ILE72 | -1.56 | -0.18 | -1.74 | -0.02 | -1.76 |
| 4btk | ALA85 | -0.84 | -0.25 | -1.09 | 0.10 | -0.99 |
| 4btk | LYS87 | -0.07 | -3.36 | -3.43 | 2.18 | -1.25 |
| 4btk | GLU101 | 2.50 | -11.66 | -9.16 | 6.62 | -2.54 |
| 4btk | CYS115 | -0.79 | -0.44 | -1.23 | 0.60 | -0.64 |
| 4btk | MET131 | -1.98 | -1.76 | -3.74 | 2.03 | -1.71 |
| 4btk | LEU133 | -1.28 | -1.29 | -2.57 | 0.44 | -2.12 |
| 4btk | GLN134 | -1.03 | -2.45 | -3.48 | 1.36 | -2.12 |
| 4btk | LEU199 | -2.86 | -0.81 | -3.67 | 0.29 | -3.38 |
| 4btk | ASP200 | -1.36 | -0.77 | -2.13 | 0.72 | -1.41 |
| 4btk | PHE201 | -1.04 | 1.15 | 0.11 | -0.58 | -0.47 |
