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
2003-12-14
| 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: | 13.670 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 1.005 | 681.750 |
| % Hydrophobic | % Polar |
|---|---|
| 58.42 | 41.58 |
| According to VolSite | |
| HET Code: | FR7 |
|---|---|
| Formula: | C15H17Cl2N3O2 |
| Molecular weight: | 342.220 g/mol |
| DrugBank ID: | DB03370 |
| Buried Surface Area: | 63.13 % |
| Polar Surface area: | 81.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 60.7889 | 66.7136 | 47.1814 |
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 |
| O15 | ND1 | HIS- 17 | 2.85 | 172.91 | H-Bond (Protein Donor) |
| DuAr | DuAr | HIS- 17 | 3.38 | 0 | Aromatic Face/Face |
| O15 | OD2 | ASP- 19 | 3.16 | 148.66 | H-Bond (Ligand Donor) |
| CL1 | CD2 | LEU- 62 | 3.65 | 0 | Hydrophobic |
| CL2 | CD2 | LEU- 62 | 3.61 | 0 | Hydrophobic |
| C29 | CD2 | LEU- 62 | 3.47 | 0 | Hydrophobic |
| C28 | CD2 | LEU- 62 | 3.5 | 0 | Hydrophobic |
| C2 | CE2 | PHE- 65 | 3.52 | 0 | Hydrophobic |
| C13 | CE2 | PHE- 65 | 4.08 | 0 | Hydrophobic |
| C14 | CB | SER- 103 | 4.39 | 0 | Hydrophobic |
| C18 | CD1 | LEU- 106 | 3.73 | 0 | Hydrophobic |
| C25 | CD1 | LEU- 106 | 3.56 | 0 | Hydrophobic |
| C25 | CH2 | TRP- 117 | 3.36 | 0 | Hydrophobic |
| C9 | SG | CYS- 153 | 3.72 | 0 | Hydrophobic |
| C18 | CE | MET- 155 | 4.1 | 0 | Hydrophobic |
| CL2 | CE | MET- 155 | 4.37 | 0 | Hydrophobic |
| C9 | SD | MET- 155 | 3.97 | 0 | Hydrophobic |
| C28 | CE | MET- 155 | 3.71 | 0 | Hydrophobic |
| C9 | CB | ALA- 183 | 3.63 | 0 | Hydrophobic |
| CL1 | CB | ASP- 185 | 4.48 | 0 | Hydrophobic |
| N10 | OD2 | ASP- 296 | 3.01 | 167.18 | H-Bond (Ligand Donor) |
