Binding information for 4de0_ligand_frag_3.mol2(FDBF00468)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4de0_ligand_frag_3.mol2 | 4de0 | 0.5 | -5.63 | c1[nH]nnn1 | 5 |
Structure and binding mode of 4de0_ligand_frag_3.mol2(FDBF00468)
Important binding residues for 4de0_ligand_frag_3.mol2(FDBF00468)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4de0 | SER70 | -0.67 | -3.21 | -3.88 | 3.32 | -0.56 |
| 4de0 | LYS73 | -0.13 | -11.48 | -11.61 | 10.85 | -0.76 |
| 4de0 | THR216 | -0.27 | -21.65 | -21.92 | 21.37 | -0.55 |
| 4de0 | LYS234 | -0.33 | -35.49 | -35.82 | 33.18 | -2.64 |
| 4de0 | GLY236 | -0.99 | -2.99 | -3.98 | 1.93 | -2.05 |
