sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.420 Å
X-ray
2015-02-21
| Name: | Endothiapepsin |
|---|---|
| ID: | CARP_CRYPA |
| AC: | P11838 |
| Organism: | Cryphonectria parasitica |
| Reign: | Eukaryota |
| TaxID: | 5116 |
| EC Number: | 3.4.23.22 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 12.195 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.521 | 573.750 |
| % Hydrophobic | % Polar |
|---|---|
| 45.29 | 54.71 |
| According to VolSite | |
| HET Code: | F5N |
|---|---|
| Formula: | C15H14N3O |
| Molecular weight: | 252.291 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.86 % |
| Polar Surface area: | 47.65 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 0.122579 | 6.71163 | 9.52837 |
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 |
| C3 | CD2 | TYR- 79 | 4.44 | 0 | Hydrophobic |
| O1 | N | GLY- 80 | 3.04 | 164.84 | H-Bond (Protein Donor) |
| C19 | CD1 | ILE- 217 | 3.65 | 0 | Hydrophobic |
| N13 | OD1 | ASP- 219 | 2.72 | 160.26 | H-Bond (Ligand Donor) |
| C16 | CG2 | ILE- 300 | 3.87 | 0 | Hydrophobic |
| C17 | CG2 | ILE- 302 | 3.82 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 304 | 3.63 | 0 | Hydrophobic |
