sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.270 Å
X-ray
2011-07-31
| 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: | 10.342 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.897 | 745.875 |
| % Hydrophobic | % Polar |
|---|---|
| 44.34 | 55.66 |
| According to VolSite | |
| HET Code: | 4SH |
|---|---|
| Formula: | C22H28N3O3S |
| Molecular weight: | 414.541 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 54.42 % |
| Polar Surface area: | 100.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 3 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -2.77048 | 3.999 | 8.31961 |
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 |
| S1 | CB | ASP- 81 | 4.21 | 0 | Hydrophobic |
| C10 | CB | ASP- 81 | 4.39 | 0 | Hydrophobic |
| N2 | OD2 | ASP- 81 | 2.95 | 166.56 | H-Bond (Ligand Donor) |
| C16 | CB | SER- 83 | 4.47 | 0 | Hydrophobic |
| C15 | CE1 | PHE- 116 | 4.32 | 0 | Hydrophobic |
| C16 | CZ | PHE- 116 | 3.87 | 0 | Hydrophobic |
| C10 | CG2 | THR- 222 | 4.05 | 0 | Hydrophobic |
| O1 | N | THR- 223 | 3.01 | 167.73 | H-Bond (Protein Donor) |
| C11 | CZ | TYR- 226 | 3.61 | 0 | Hydrophobic |
| C12 | CD1 | ILE- 300 | 3.52 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 304 | 3.82 | 0 | Hydrophobic |
