Binding information for 1af2_ligand_frag_1.mol2(FDBF00059)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1af2_ligand_frag_1.mol2 | 1af2 | 1 | -6.23 | C1OC[C@@H]([C@@H]1O)O | 7 |
Structure and binding mode of 1af2_ligand_frag_1.mol2(FDBF00059)
Important binding residues for 1af2_ligand_frag_1.mol2(FDBF00059)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1af2 | THR66 | -0.25 | -0.33 | -0.58 | -0.10 | -0.67 |
| 1af2 | SER69 | -0.47 | -0.10 | -0.57 | -0.18 | -0.74 |
| 1af2 | PHE71 | -0.81 | 0.42 | -0.39 | -0.09 | -0.48 |
| 1af2 | VAL73 | -0.52 | -0.06 | -0.58 | -0.08 | -0.66 |
| 1af2 | ASN89 | -0.90 | -2.83 | -3.73 | -0.59 | -4.32 |
| 1af2 | THR100 | -0.58 | 0.49 | -0.09 | -0.69 | -0.78 |
| 1af2 | HIS102 | -1.66 | 0.43 | -1.23 | -0.42 | -1.64 |
