Binding information for 4gbd_ligand_1_1.mol2(FDBF00053)
| FRAGNAME | PDBID | SIMILIRITY | XSCORE | SMILE | HAC |
|---|---|---|---|---|---|
| 4gbd_ligand_1_1.mol2 | 4gbd | 1 | -6.56 | C1[C@@H]([C@@H]([C@H](O1)C)O)O | 8 |
Structure and binding mode of 4gbd_ligand_1_1.mol2(FDBF00053)
Important binding residues for 4gbd_ligand_1_1.mol2(FDBF00053)
| PDBID | RESIDUE | ΔEvdw | ΔEele | ΔEgas | ΔEsolv | ΔEgb |
|---|---|---|---|---|---|---|
| 4gbd | MET77 | -0.75 | -1.12 | -1.87 | 1.49 | -0.38 |
| 4gbd | ILE97 | -0.19 | -0.50 | -0.69 | -0.08 | -0.76 |
| 4gbd | TRP98 | -0.82 | -2.00 | -2.82 | 1.80 | -1.02 |
| 4gbd | GLU101 | 0.26 | -16.78 | -16.52 | 15.22 | -1.30 |
| 4gbd | TYR133 | -1.15 | 2.01 | 0.86 | -1.77 | -0.91 |
| 4gbd | PHE134 | -0.76 | -1.29 | -2.05 | 1.48 | -0.57 |
| 4gbd | HIS194 | -1.11 | -1.03 | -2.14 | 1.44 | -0.70 |
| 4gbd | ASP309 | -0.05 | 0.86 | 0.81 | -1.31 | -0.49 |
