Binding information for 3fuj_ligand_2_5.mol2(FDBF02362)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fuj_ligand_2_5.mol2 | 3fuj | 1 | -7.40 | [C@@H]1(CC[C@@H]2[C@@H](C1)CC[NH2+]2)OC | 11 |
Structure and binding mode of 3fuj_ligand_2_5.mol2(FDBF02362)
Important binding residues for 3fuj_ligand_2_5.mol2(FDBF02362)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fuj | GLN136 | -1.26 | -0.25 | -1.51 | 0.18 | -1.34 |
| 3fuj | ALA137 | -0.57 | -0.25 | -0.82 | 0.27 | -0.55 |
| 3fuj | TRP311 | -1.18 | -1.95 | -3.13 | 1.89 | -1.24 |
| 3fuj | PHE314 | -2.55 | 1.07 | -1.48 | 0.18 | -1.30 |
| 3fuj | LEU369 | -0.66 | -0.13 | -0.79 | 0.35 | -0.44 |
| 3fuj | PRO374 | -1.67 | -0.74 | -2.41 | 0.97 | -1.44 |
| 3fuj | ALA377 | -0.63 | 0.13 | -0.5 | -0.25 | -0.75 |
| 3fuj | TYR378 | -1.16 | -1.05 | -2.21 | 0.98 | -1.23 |
