Binding information for 1siv_ligand_5_1717.mol2(FDBF02786)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1siv_ligand_5_1717.mol2 | 1siv | 1 | -6.48 | C[C@@H]([C@H](C)NC(=O)CC)O | 10 |
Structure and binding mode of 1siv_ligand_5_1717.mol2(FDBF02786)
Important binding residues for 1siv_ligand_5_1717.mol2(FDBF02786)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1siv | GLY27 | -0.43 | -0.13 | -0.56 | -0.53 | -1.09 |
| 1siv | ILE50 | -0.91 | -0.25 | -1.16 | 0.13 | -1.03 |
| 1siv | GLY27 | -1.17 | -1.33 | -2.5 | 0.82 | -1.68 |
| 1siv | VAL47 | -0.36 | 0.14 | -0.22 | -0.14 | -0.36 |
| 1siv | GLY49 | -0.56 | -1.44 | -2 | 0.93 | -1.07 |
| 1siv | ILE50 | -0.60 | 0.00 | -0.6 | 0.11 | -0.48 |
| 1siv | ILE84 | -0.87 | 0.16 | -0.71 | -0.28 | -1.00 |
