sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2007-03-28
| Name: | Glucan 1,3-beta-glucosidase |
|---|---|
| ID: | EXG1_CANAL |
| AC: | P29717 |
| Organism: | Candida albicans |
| Reign: | Eukaryota |
| TaxID: | 237561 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 21.634 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 4 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.010 | 421.875 |
| % Hydrophobic | % Polar |
|---|---|
| 44.00 | 56.00 |
| According to VolSite | |
| HET Code: | NFG |
|---|---|
| Formula: | C12H13FN2O9 |
| Molecular weight: | 348.238 g/mol |
| DrugBank ID: | DB02658 |
| Buried Surface Area: | 47.5 % |
| Polar Surface area: | 170.78 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 9 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 31.9948 | 44.3332 | 59.2039 |
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 |
| C1 | CZ | PHE- 144 | 3.89 | 0 | Hydrophobic |
| C3 | CD1 | PHE- 144 | 4.23 | 0 | Hydrophobic |
| C5 | CE2 | PHE- 144 | 4.15 | 0 | Hydrophobic |
| F | CE1 | PHE- 144 | 3.92 | 0 | Hydrophobic |
| O4 | ND2 | ASN- 146 | 3.49 | 127.42 | H-Bond (Protein Donor) |
| O6 | OE1 | GLU- 192 | 3.32 | 121.05 | H-Bond (Ligand Donor) |
| O6 | OE2 | GLU- 192 | 2.85 | 162.82 | H-Bond (Ligand Donor) |
| C15 | CD1 | LEU- 194 | 3.78 | 0 | Hydrophobic |
| C15 | CB | PHE- 229 | 4.44 | 0 | Hydrophobic |
| C6 | CE2 | TYR- 255 | 3.69 | 0 | Hydrophobic |
| C2 | CD1 | PHE- 258 | 4.18 | 0 | Hydrophobic |
| C4 | CZ | PHE- 258 | 3.96 | 0 | Hydrophobic |
| C6 | CE2 | PHE- 258 | 4.01 | 0 | Hydrophobic |
| O3 | O | HOH- 529 | 3.26 | 178.74 | H-Bond (Ligand Donor) |
