sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2005-02-02
| Name: | Adenosine deaminase |
|---|---|
| ID: | ADA_BOVIN |
| AC: | P56658 |
| Organism: | Bos taurus |
| Reign: | Eukaryota |
| TaxID: | 9913 |
| EC Number: | 3.5.4.4 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 33.511 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 37 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 1.024 | 803.250 |
| % Hydrophobic | % Polar |
|---|---|
| 57.14 | 42.86 |
| According to VolSite | |
| HET Code: | FRK |
|---|---|
| Formula: | C21H22N2O3S |
| Molecular weight: | 382.476 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 60.6 % |
| Polar Surface area: | 110.69 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 62.1253 | 67.9924 | 48.4837 |
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 |
| O40 | OD1 | ASP- 19 | 2.73 | 133.47 | H-Bond (Ligand Donor) |
| S2 | CD2 | LEU- 58 | 4.38 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 58 | 4.3 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 58 | 3.71 | 0 | Hydrophobic |
| C15 | CG | PHE- 61 | 4.42 | 0 | Hydrophobic |
| C18 | CB | PHE- 61 | 3.83 | 0 | Hydrophobic |
| S2 | CD2 | LEU- 62 | 3.31 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 62 | 3.36 | 0 | Hydrophobic |
| C31 | CD2 | LEU- 62 | 3.66 | 0 | Hydrophobic |
| C33 | CD2 | LEU- 62 | 4.25 | 0 | Hydrophobic |
| C32 | CB | PHE- 65 | 4.36 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 106 | 4.26 | 0 | Hydrophobic |
| C23 | CE | MET- 155 | 3.46 | 0 | Hydrophobic |
| C22 | CB | ALA- 183 | 4.13 | 0 | Hydrophobic |
| C12 | CG2 | VAL- 218 | 4.22 | 0 | Hydrophobic |
| C11 | CG2 | THR- 269 | 3.79 | 0 | Hydrophobic |
| C15 | CB | THR- 269 | 3.42 | 0 | Hydrophobic |
