Binding information for 4qyy_ligand_frag_0.mol2(FDBF01000)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qyy_ligand_frag_0.mol2 | 4qyy | 1 | -5.91 | N1(CC[NH2+]CC1)C=O | 8 |
Structure and binding mode of 4qyy_ligand_frag_0.mol2(FDBF01000)
Important binding residues for 4qyy_ligand_frag_0.mol2(FDBF01000)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qyy | TYR34 | -1.28 | 0.41 | -0.87 | -0.07 | -0.94 |
| 4qyy | LYS52 | -0.40 | 18.93 | 18.53 | -19.13 | -0.60 |
| 4qyy | ILE54 | -0.51 | 1.58 | 1.07 | -1.48 | -0.41 |
| 4qyy | THR66 | -1.10 | -3.82 | -4.92 | 2.45 | -2.47 |
| 4qyy | GLU69 | -2.03 | -24.13 | -26.16 | 25.03 | -1.13 |
