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
2010-10-20
| 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: | 18.177 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.117 | 405.000 |
| % Hydrophobic | % Polar |
|---|---|
| 34.17 | 65.83 |
| According to VolSite | |
| HET Code: | F63 |
|---|---|
| Formula: | C11H13N2O2 |
| Molecular weight: | 205.233 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.72 % |
| Polar Surface area: | 51.87 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 1 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -3.47793 | 1.17267 | 10.4473 |
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 |
| C6 | CB | TYR- 79 | 4.18 | 0 | Hydrophobic |
| N14 | OD1 | ASP- 81 | 3 | 167.17 | H-Bond (Ligand Donor) |
| N14 | OD1 | ASP- 81 | 3 | 0 | Ionic (Ligand Cationic) |
| C6 | CB | ASP- 81 | 3.72 | 0 | Hydrophobic |
| N14 | OG | SER- 115 | 2.69 | 153.52 | H-Bond (Ligand Donor) |
| C4 | CD2 | LEU- 125 | 4.28 | 0 | Hydrophobic |
| N2 | O | HOH- 4176 | 2.62 | 179.98 | H-Bond (Protein Donor) |
