Binding information for 4de3_ligand_frag_3.mol2(FDBF00468)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4de3_ligand_frag_3.mol2 | 4de3 | 0.5 | -5.61 | c1[nH]nnn1 | 5 |
Structure and binding mode of 4de3_ligand_frag_3.mol2(FDBF00468)
Important binding residues for 4de3_ligand_frag_3.mol2(FDBF00468)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4de3 | SER70 | -0.64 | -2.82 | -3.46 | 2.95 | -0.51 |
| 4de3 | LYS73 | -0.13 | -11.84 | -11.97 | 11.13 | -0.84 |
| 4de3 | THR216 | -0.26 | -21.53 | -21.79 | 21.25 | -0.54 |
| 4de3 | LYS234 | -0.30 | -34.89 | -35.19 | 32.74 | -2.44 |
| 4de3 | GLY236 | -0.80 | -3.30 | -4.1 | 2.01 | -2.09 |
