Binding information for 1siv_ligand_1_13.mol2(FDBF00139)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1siv_ligand_1_13.mol2 | 1siv | 1 | -5.17 | C(=O)NCC(=O)OC | 8 |
Structure and binding mode of 1siv_ligand_1_13.mol2(FDBF00139)
Important binding residues for 1siv_ligand_1_13.mol2(FDBF00139)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1siv | ALA28 | -0.46 | -1.34 | -1.8 | 0.54 | -1.26 |
| 1siv | ASP29 | -1.15 | -0.49 | -1.64 | 0.86 | -0.77 |
| 1siv | VAL47 | -1.19 | -1.51 | -2.7 | 0.37 | -2.33 |
| 1siv | GLY48 | -0.37 | -4.55 | -4.92 | 2.88 | -2.04 |
