Binding information for 1g49_ligand_frag_1.mol2(FDBF02042)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1g49_ligand_frag_1.mol2 | 1g49 | 1 | -5.75 | C1CCN(C1)[S](O)O | 8 |
Structure and binding mode of 1g49_ligand_frag_1.mol2(FDBF02042)
Important binding residues for 1g49_ligand_frag_1.mol2(FDBF02042)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1g49 | ASP658 | -0.04 | -28.90 | -28.94 | 28.55 | -0.38 |
| 1g49 | VAL663 | -1.64 | 1.35 | -0.29 | -2.62 | -2.90 |
| 1g49 | ALA665 | -0.80 | -3.90 | -4.7 | 4.24 | -0.46 |
| 1g49 | ASP681 | -0.03 | -28.68 | -28.71 | 28.36 | -0.35 |
| 1g49 | GLU684 | -0.04 | -29.23 | -29.27 | 28.82 | -0.45 |
| 1g49 | TYR723 | -0.23 | 0.02 | -0.21 | -0.10 | -0.31 |
