Binding information for 4de1_ligand_frag_3.mol2(FDBF00468)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4de1_ligand_frag_3.mol2 | 4de1 | 0.5 | -5.62 | c1[nH]nnn1 | 5 |
Structure and binding mode of 4de1_ligand_frag_3.mol2(FDBF00468)
Important binding residues for 4de1_ligand_frag_3.mol2(FDBF00468)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4de1 | SER70 | -0.65 | -3.07 | -3.72 | 3.20 | -0.52 |
| 4de1 | LYS73 | -0.13 | -11.63 | -11.76 | 10.93 | -0.83 |
| 4de1 | THR216 | -0.25 | -21.32 | -21.57 | 21.05 | -0.51 |
| 4de1 | LYS234 | -0.31 | -35.12 | -35.43 | 32.87 | -2.56 |
| 4de1 | GLY236 | -0.96 | -3.12 | -4.08 | 1.99 | -2.08 |
