Binding information for 3ful_ligand_3_16.mol2(FDBF01159)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3ful_ligand_3_16.mol2 | 3ful | 0.75 | -7.13 | C(C)Oc1ccccc1 | 9 |
Structure and binding mode of 3ful_ligand_3_16.mol2(FDBF01159)
Important binding residues for 3ful_ligand_3_16.mol2(FDBF01159)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3ful | ALA137 | -1.00 | -0.56 | -1.56 | 0.51 | -1.05 |
| 3ful | TRP311 | -0.99 | -0.02 | -1.01 | 0.40 | -0.60 |
| 3ful | PHE314 | -1.22 | 0.05 | -1.17 | 0.52 | -0.65 |
| 3ful | PRO374 | -0.21 | -0.83 | -1.04 | 0.73 | -0.31 |
| 3ful | ALA377 | -0.18 | 0.06 | -0.12 | -0.22 | -0.34 |
| 3ful | TYR378 | -1.61 | -0.40 | -2.01 | 0.47 | -1.54 |
