Binding information for 4qta_ligand_frag_5.mol2(FDBF01000)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4qta_ligand_frag_5.mol2 | 4qta | 1 | -5.91 | C(=O)N1CC[NH2+]CC1 | 8 |
Structure and binding mode of 4qta_ligand_frag_5.mol2(FDBF01000)
Important binding residues for 4qta_ligand_frag_5.mol2(FDBF01000)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4qta | TYR36 | -1.16 | 0.14 | -1.02 | 0.16 | -0.87 |
| 4qta | ILE56 | -1.22 | 1.69 | 0.47 | -1.62 | -1.14 |
| 4qta | TYR64 | -0.22 | -3.13 | -3.35 | 3.03 | -0.32 |
| 4qta | THR68 | -1.04 | -4.03 | -5.07 | 2.34 | -2.73 |
| 4qta | GLU71 | -1.98 | -24.16 | -26.14 | 24.87 | -1.28 |
