sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.850 Å
X-ray
2009-01-20
| Name: | Carboxypeptidase A1 |
|---|---|
| ID: | CBPA1_BOVIN |
| AC: | P00730 |
| Organism: | Bos taurus |
| Reign: | Eukaryota |
| TaxID: | 9913 |
| EC Number: | 3.4.17.1 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 4 % |
| C | 96 % |
| B-Factor: | 17.550 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | ZN |
| Ligandability | Volume (Å3) |
|---|---|
| 0.387 | 2035.125 |
| % Hydrophobic | % Polar |
|---|---|
| 42.29 | 57.71 |
| According to VolSite | |
| HET Code: | BPX |
|---|---|
| Formula: | C12H14NO6 |
| Molecular weight: | 268.243 g/mol |
| DrugBank ID: | DB07484 |
| Buried Surface Area: | 62.82 % |
| Polar Surface area: | 126.41 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -17.4583 | -29.5439 | -22.2648 |
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 |
| OAS | NE | ARG- 71 | 3.28 | 145.13 | H-Bond (Protein Donor) |
| OAS | NH2 | ARG- 71 | 3.06 | 156.08 | H-Bond (Protein Donor) |
| OAS | CZ | ARG- 71 | 3.62 | 0 | Ionic (Protein Cationic) |
| OAO | NH2 | ARG- 127 | 3.38 | 147.37 | H-Bond (Protein Donor) |
| NAM | NH2 | ARG- 127 | 3.27 | 145.72 | H-Bond (Protein Donor) |
| OAS | NE | ARG- 127 | 3.04 | 145.44 | H-Bond (Protein Donor) |
| OAS | NH2 | ARG- 127 | 2.95 | 147.06 | H-Bond (Protein Donor) |
| OAS | CZ | ARG- 127 | 3.43 | 0 | Ionic (Protein Cationic) |
| OAO | NH1 | ARG- 145 | 2.73 | 150.13 | H-Bond (Protein Donor) |
| OAO | CZ | ARG- 145 | 3.81 | 0 | Ionic (Protein Cationic) |
| CAE | CD1 | ILE- 243 | 3.47 | 0 | Hydrophobic |
| CAI | CG2 | ILE- 243 | 3.66 | 0 | Hydrophobic |
| CAF | CD1 | ILE- 247 | 4.37 | 0 | Hydrophobic |
| CAI | CB | ALA- 250 | 4.19 | 0 | Hydrophobic |
| CAD | CG2 | THR- 268 | 3.3 | 0 | Hydrophobic |
| OAP | ZN | ZN- 309 | 2.55 | 0 | Metal Acceptor |
| OAQ | ZN | ZN- 309 | 2.31 | 0 | Metal Acceptor |
