Binding information for 1sh9_ligand_4_561.mol2(FDBF01149)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1sh9_ligand_4_561.mol2 | 1sh9 | 1 | -5.55 | COC(=O)NC[C@H](C)O | 9 |
Structure and binding mode of 1sh9_ligand_4_561.mol2(FDBF01149)
Important binding residues for 1sh9_ligand_4_561.mol2(FDBF01149)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1sh9 | GLY27 | -0.56 | 0.55 | -0.01 | -0.89 | -0.90 |
| 1sh9 | ILE50 | -0.97 | -0.04 | -1.01 | -0.15 | -1.16 |
| 1sh9 | VAL84 | -0.21 | 0.07 | -0.14 | -0.31 | -0.45 |
| 1sh9 | THR26 | -0.10 | 0.06 | -0.04 | -0.30 | -0.34 |
| 1sh9 | GLY27 | -0.84 | 0.60 | -0.24 | -1.28 | -1.52 |
| 1sh9 | ALA28 | -0.84 | 0.07 | -0.77 | 0.20 | -0.57 |
| 1sh9 | ILE47 | -0.37 | 0.14 | -0.23 | -0.13 | -0.36 |
| 1sh9 | GLY49 | -0.40 | -1.56 | -1.96 | 0.98 | -0.97 |
| 1sh9 | VAL84 | -0.26 | 0.05 | -0.21 | -0.27 | -0.48 |
