Binding information for 3fui_ligand_frag_0.mol2(FDBF00690)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 3fui_ligand_frag_0.mol2 | 3fui | 1 | -6.06 | C1[NH2+]CCC1 | 5 |
Structure and binding mode of 3fui_ligand_frag_0.mol2(FDBF00690)
Important binding residues for 3fui_ligand_frag_0.mol2(FDBF00690)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 3fui | GLN134 | -0.01 | 11.96 | 11.95 | -13.47 | -1.52 |
| 3fui | GLN136 | -1.20 | -9.91 | -11.11 | 9.08 | -2.04 |
| 3fui | TYR267 | -1.43 | -1.14 | -2.57 | 0.41 | -2.16 |
| 3fui | MET270 | -0.86 | -2.15 | -3.01 | 1.37 | -1.64 |
| 3fui | GLU318 | -0.09 | -35.84 | -35.93 | 35.28 | -0.65 |
| 3fui | TYR378 | -0.72 | 0.03 | -0.69 | 0.19 | -0.50 |
