sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.310 Å
X-ray
2015-02-10
| 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: | 11.770 |
|---|---|
| Number of residues: | 21 |
| Including | |
| Standard Amino Acids: | 19 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.272 | 560.250 |
| % Hydrophobic | % Polar |
|---|---|
| 39.76 | 60.24 |
| According to VolSite | |
| HET Code: | HIC |
|---|---|
| Formula: | C7H11N3O2 |
| Molecular weight: | 169.181 g/mol |
| DrugBank ID: | DB04151 |
| Buried Surface Area: | 52.96 % |
| Polar Surface area: | 85.59 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -2.43458 | 3.84825 | 8.57242 |
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 |
| CZ | CD2 | TYR- 79 | 3.44 | 0 | Hydrophobic |
| CB | CB | ASP- 81 | 4.47 | 0 | Hydrophobic |
| CZ | CZ | PHE- 116 | 3.4 | 0 | Hydrophobic |
| CZ | CD2 | LEU- 125 | 3.43 | 0 | Hydrophobic |
| N | O | GLY- 221 | 2.74 | 166.3 | H-Bond (Ligand Donor) |
| O | N | THR- 223 | 2.96 | 166.43 | H-Bond (Protein Donor) |
