Binding information for 4p72_ligand_3_6.mol2(FDBF02608)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4p72_ligand_3_6.mol2 | 4p72 | 1 | -6.68 | O(c1cc(N)ccc1)C | 9 |
Structure and binding mode of 4p72_ligand_3_6.mol2(FDBF02608)
Important binding residues for 4p72_ligand_3_6.mol2(FDBF02608)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4p72 | GLU131 | -0.36 | -7.06 | -7.42 | 6.65 | -0.77 |
| 4p72 | PHE169 | -1.19 | 0.15 | -1.04 | 0.32 | -0.73 |
| 4p72 | PHE171 | -1.22 | -0.56 | -1.78 | 0.64 | -1.15 |
| 4p72 | THR172 | -0.59 | -0.11 | -0.7 | 0.20 | -0.50 |
| 4p72 | GLY203 | -0.89 | 0.58 | -0.31 | -0.18 | -0.49 |
| 4p72 | CYS204 | -0.78 | -0.02 | -0.8 | 0.13 | -0.67 |
| 4p72 | GLY205 | -0.33 | -0.13 | -0.46 | 0.07 | -0.39 |
| 4p72 | ALA226 | -0.99 | 0.07 | -0.92 | -0.29 | -1.21 |
| 4p72 | PHE227 | -1.37 | -1.05 | -2.42 | 0.56 | -1.86 |
