sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.640 Å
X-ray
2010-11-05
| 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: | 13.295 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.836 | 705.375 |
| % Hydrophobic | % Polar |
|---|---|
| 43.06 | 56.94 |
| According to VolSite | |
| HET Code: | F91 |
|---|---|
| Formula: | C14H14N2O2 |
| Molecular weight: | 242.273 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 48.9 % |
| Polar Surface area: | 43.38 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -4.23994 | 0.508056 | 9.20939 |
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 |
| C4 | CD1 | ILE- 10 | 3.86 | 0 | Hydrophobic |
| C4 | CB | ASP- 15 | 3.66 | 0 | Hydrophobic |
| C7 | CB | ALA- 16 | 4.09 | 0 | Hydrophobic |
| C11 | CD1 | TYR- 79 | 4.05 | 0 | Hydrophobic |
| C18 | CD2 | TYR- 79 | 3.46 | 0 | Hydrophobic |
| C12 | CB | TYR- 79 | 3.96 | 0 | Hydrophobic |
| N10 | OD2 | ASP- 81 | 2.88 | 134.95 | H-Bond (Ligand Donor) |
| C11 | CB | SER- 83 | 4.46 | 0 | Hydrophobic |
| C11 | CZ | PHE- 116 | 3.3 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 122 | 3.56 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 125 | 3.36 | 0 | Hydrophobic |
| N16 | O | HOH- 6160 | 2.66 | 157.82 | H-Bond (Ligand Donor) |
