Binding information for 3fun_ligand_frag_6.mol2(FDBF00690)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fun_ligand_frag_6.mol2 | 3fun | 1 | -6.11 | C1[NH2+]CCC1 | 5 |
Structure and binding mode of 3fun_ligand_frag_6.mol2(FDBF00690)
Important binding residues for 3fun_ligand_frag_6.mol2(FDBF00690)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fun | GLN134 | 0.52 | 9.25 | 9.77 | -11.71 | -1.95 |
| 3fun | GLN136 | -0.39 | -12.08 | -12.47 | 9.70 | -2.77 |
| 3fun | TYR267 | -1.81 | -1.07 | -2.88 | 0.61 | -2.27 |
| 3fun | MET270 | -0.84 | -1.99 | -2.83 | 1.38 | -1.44 |
| 3fun | GLU318 | -0.08 | -35.64 | -35.72 | 35.06 | -0.67 |
| 3fun | TYR378 | -0.68 | -0.09 | -0.77 | 0.36 | -0.41 |
