Binding information for 4dds_ligand_frag_2.mol2(FDBF00468)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4dds_ligand_frag_2.mol2 | 4dds | 0.5 | -5.61 | c1[nH]nnn1 | 5 |
Structure and binding mode of 4dds_ligand_frag_2.mol2(FDBF00468)
Important binding residues for 4dds_ligand_frag_2.mol2(FDBF00468)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4dds | SER70 | -0.67 | -3.46 | -4.13 | 3.67 | -0.46 |
| 4dds | LYS73 | -0.12 | -11.11 | -11.23 | 10.55 | -0.68 |
| 4dds | THR216 | -0.26 | -21.50 | -21.76 | 21.22 | -0.53 |
| 4dds | LYS234 | -0.31 | -34.81 | -35.12 | 32.58 | -2.53 |
| 4dds | GLY236 | -0.98 | -3.07 | -4.05 | 2.13 | -1.92 |
