sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.030 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: | 12.289 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.779 | 712.125 |
| % Hydrophobic | % Polar |
|---|---|
| 42.65 | 57.35 |
| According to VolSite | |
| HET Code: | LNR |
|---|---|
| Formula: | C8H12NO3 |
| Molecular weight: | 170.186 g/mol |
| DrugBank ID: | DB00368 |
| Buried Surface Area: | 54.87 % |
| Polar Surface area: | 88.33 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 4 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -2.94608 | 2.15608 | 10.6545 |
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 |
| NAA | OD2 | ASP- 35 | 2.83 | 166.81 | H-Bond (Ligand Donor) |
| NAA | OD2 | ASP- 35 | 2.83 | 0 | Ionic (Ligand Cationic) |
| CAJ | CB | SER- 83 | 4.32 | 0 | Hydrophobic |
| CAI | CE1 | PHE- 116 | 3.43 | 0 | Hydrophobic |
| CAE | CD1 | LEU- 125 | 4.44 | 0 | Hydrophobic |
| CAL | CD2 | LEU- 125 | 4.16 | 0 | Hydrophobic |
| NAA | O | HOH- 501 | 2.63 | 127.41 | H-Bond (Ligand Donor) |
