Binding information for 4p72_ligand_1_3.mol2(FDBF00046)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4p72_ligand_1_3.mol2 | 4p72 | 1 | -6.71 | Nc1ccccc1 | 7 |
Structure and binding mode of 4p72_ligand_1_3.mol2(FDBF00046)
Important binding residues for 4p72_ligand_1_3.mol2(FDBF00046)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4p72 | GLU131 | -0.17 | -6.20 | -6.37 | 5.93 | -0.44 |
| 4p72 | PHE169 | -1.00 | 0.03 | -0.97 | 0.36 | -0.61 |
| 4p72 | PHE171 | -1.14 | -0.54 | -1.68 | 0.59 | -1.10 |
| 4p72 | THR172 | -0.57 | -0.12 | -0.69 | 0.24 | -0.45 |
| 4p72 | CYS204 | -0.70 | -0.25 | -0.95 | 0.21 | -0.74 |
| 4p72 | GLY205 | -0.32 | -0.12 | -0.44 | 0.09 | -0.36 |
| 4p72 | ALA226 | -0.97 | 0.04 | -0.93 | -0.28 | -1.21 |
| 4p72 | PHE227 | -1.22 | -0.76 | -1.98 | 0.34 | -1.64 |
| 4p72 | GLY228 | -0.79 | 0.37 | -0.42 | 0.02 | -0.41 |
