Binding information for 4fai_ligand_2_7.mol2(FDBF00653)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4fai_ligand_2_7.mol2 | 4fai | 1 | -6.17 | C([n+]1cc[nH]c1)C | 7 |
Structure and binding mode of 4fai_ligand_2_7.mol2(FDBF00653)
Important binding residues for 4fai_ligand_2_7.mol2(FDBF00653)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4fai | ASP153 | -0.68 | 7.45 | 6.77 | -10.76 | -3.99 |
| 4fai | GLU191 | -0.81 | 5.43 | 4.62 | -8.26 | -3.64 |
| 4fai | TRP196 | -1.34 | -1.46 | -2.8 | 1.76 | -1.05 |
| 4fai | LEU229 | -0.54 | 0.25 | -0.29 | -0.18 | -0.46 |
| 4fai | ILE291 | -0.31 | 0.19 | -0.12 | -0.33 | -0.44 |
| 4fai | PHE313 | -0.59 | 0.06 | -0.53 | 0.13 | -0.41 |
| 4fai | TRP317 | -1.32 | -2.57 | -3.89 | 2.92 | -0.97 |
