Binding information for 1ule_ligand_frag_2.mol2(FDBF00639)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ule_ligand_frag_2.mol2 | 1ule | 1 | -5.67 | C1[C@@H](C[C@H](CO1)O)O | 8 |
Structure and binding mode of 1ule_ligand_frag_2.mol2(FDBF00639)
Important binding residues for 1ule_ligand_frag_2.mol2(FDBF00639)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ule | HIS51 | 0.80 | -4.52 | -3.72 | 2.59 | -1.14 |
| 1ule | SER53 | -0.45 | -0.88 | -1.33 | 0.98 | -0.34 |
| 1ule | ARG55 | -0.82 | -2.42 | -3.24 | 2.21 | -1.03 |
| 1ule | TRP72 | -1.92 | 0.05 | -1.87 | 0.17 | -1.70 |
