sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.450 Å
X-ray
2012-12-20
| Name: | Beta-glucosidase 1 |
|---|---|
| ID: | BGL1_ASPAC |
| AC: | P48825 |
| Organism: | Aspergillus aculeatus |
| Reign: | Eukaryota |
| TaxID: | 5053 |
| EC Number: | 3.2.1.21 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 21.089 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.084 | 658.125 |
| % Hydrophobic | % Polar |
|---|---|
| 41.54 | 58.46 |
| According to VolSite | |
| HET Code: | CTS |
|---|---|
| Formula: | C8H16NO4 |
| Molecular weight: | 190.217 g/mol |
| DrugBank ID: | DB01816 |
| Buried Surface Area: | 77.21 % |
| Polar Surface area: | 85.36 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 5 |
| Rings: | 2 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 54.6934 | 10.0689 | -20.0312 |
Image generated by PoseView
Represent the protein/ligand binding mode, centered on the ligand
Dashed lines represents hydrogen bonds and metal interactions
Green residue labels for amino acids with hydrophobic contacts (green lines) to the ligand
| Ligand | Protein | Interaction | |||
|---|---|---|---|---|---|
| Atom | Atom | Residue | Distance (Å) | Angle (°) | Type |
| C6 | CG1 | VAL- 74 | 3.59 | 0 | Hydrophobic |
| O4 | OD1 | ASP- 92 | 2.71 | 157.86 | H-Bond (Ligand Donor) |
| O6 | OD1 | ASP- 92 | 3.15 | 147.7 | H-Bond (Ligand Donor) |
| O2 | NH1 | ARG- 156 | 2.87 | 159.3 | H-Bond (Protein Donor) |
| O3 | NH2 | ARG- 156 | 2.94 | 161.64 | H-Bond (Protein Donor) |
| O3 | NZ | LYS- 189 | 2.9 | 144.68 | H-Bond (Protein Donor) |
| O4 | NZ | LYS- 189 | 3.04 | 132.11 | H-Bond (Protein Donor) |
| O3 | NE2 | HIS- 190 | 2.77 | 147.25 | H-Bond (Ligand Donor) |
| O2 | NH1 | ARG- 200 | 3.48 | 138.79 | H-Bond (Protein Donor) |
| C3 | SD | MET- 245 | 4.28 | 0 | Hydrophobic |
| C2 | CE2 | TYR- 248 | 4.34 | 0 | Hydrophobic |
| O2 | OD2 | ASP- 280 | 2.62 | 165.12 | H-Bond (Ligand Donor) |
| N | OD1 | ASP- 280 | 3.88 | 0 | Ionic (Ligand Cationic) |
| C7 | CD2 | TRP- 281 | 3.98 | 0 | Hydrophobic |
| C4 | CB | SER- 451 | 4.05 | 0 | Hydrophobic |
| C6 | CB | SER- 451 | 4.35 | 0 | Hydrophobic |
