Binding information for 1ctu_ligand_frag_1.mol2(FDBF00059)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 1ctu_ligand_frag_1.mol2 | 1ctu | 1 | -6.27 | C1OC[C@H]([C@H]1O)O | 7 |
Structure and binding mode of 1ctu_ligand_frag_1.mol2(FDBF00059)
Important binding residues for 1ctu_ligand_frag_1.mol2(FDBF00059)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 1ctu | THR66 | -0.20 | -0.09 | -0.29 | -0.25 | -0.53 |
| 1ctu | SER69 | -0.47 | -0.11 | -0.58 | -0.44 | -1.02 |
| 1ctu | PHE71 | -0.89 | 0.34 | -0.55 | -0.11 | -0.67 |
| 1ctu | VAL73 | -0.47 | -0.07 | -0.54 | -0.12 | -0.66 |
| 1ctu | ASN89 | -0.71 | -1.75 | -2.46 | -0.71 | -3.18 |
| 1ctu | THR100 | -0.54 | 0.29 | -0.25 | -0.68 | -0.93 |
| 1ctu | VAL101 | -0.50 | -0.52 | -1.02 | 0.62 | -0.40 |
| 1ctu | HIS102 | -1.51 | 0.86 | -0.65 | -0.83 | -1.48 |
