Binding information for 4de2_ligand_frag_5.mol2(FDBF00468)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4de2_ligand_frag_5.mol2 | 4de2 | 0.5 | -5.62 | c1[nH]nnn1 | 5 |
Structure and binding mode of 4de2_ligand_frag_5.mol2(FDBF00468)
Important binding residues for 4de2_ligand_frag_5.mol2(FDBF00468)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4de2 | SER70 | -0.69 | -3.50 | -4.19 | 3.65 | -0.53 |
| 4de2 | LYS73 | -0.13 | -11.59 | -11.72 | 10.90 | -0.82 |
| 4de2 | THR216 | -0.26 | -21.45 | -21.71 | 21.18 | -0.53 |
| 4de2 | LYS234 | -0.32 | -35.42 | -35.74 | 33.02 | -2.72 |
| 4de2 | GLY236 | -0.98 | -2.93 | -3.91 | 1.93 | -1.99 |
