sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2011-09-20
| Name: | Acetyl-CoA carboxylase |
|---|---|
| ID: | ACAC_YEAST |
| AC: | Q00955 |
| Organism: | Saccharomyces cerevisiae |
| Reign: | Eukaryota |
| TaxID: | 559292 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 24 % |
| C | 76 % |
| B-Factor: | 60.431 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.477 | 1390.500 |
| % Hydrophobic | % Polar |
|---|---|
| 55.34 | 44.66 |
| According to VolSite | |
| HET Code: | B37 |
|---|---|
| Formula: | C32H29N3O |
| Molecular weight: | 471.592 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.03 % |
| Polar Surface area: | 46.09 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 6 |
| Aromatic rings: | 5 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 43.3194 | -48.2014 | 18.6193 |
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 |
| C24 | CG2 | THR- 1757 | 4.33 | 0 | Hydrophobic |
| C47 | CB | ALA- 1761 | 3.48 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 1762 | 4.05 | 0 | Hydrophobic |
| C48 | CG | LYS- 1764 | 4.23 | 0 | Hydrophobic |
| C49 | CB | LYS- 1764 | 3.64 | 0 | Hydrophobic |
| C24 | CG2 | VAL- 1765 | 3.45 | 0 | Hydrophobic |
| C44 | CG2 | VAL- 1765 | 3.71 | 0 | Hydrophobic |
| C2 | CG1 | VAL- 1765 | 3.62 | 0 | Hydrophobic |
| C54 | CG2 | VAL- 1765 | 3.82 | 0 | Hydrophobic |
| C16 | CD2 | LEU- 1766 | 4.15 | 0 | Hydrophobic |
| C1 | CB | ALA- 1920 | 4 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 1923 | 4.14 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 1923 | 3.62 | 0 | Hydrophobic |
| C16 | CZ | PHE- 1925 | 4.25 | 0 | Hydrophobic |
| C9 | CD | ARG- 1954 | 4.32 | 0 | Hydrophobic |
| C20 | CB | ARG- 1954 | 3.67 | 0 | Hydrophobic |
| C28 | CG | GLU- 2026 | 4.21 | 0 | Hydrophobic |
| C44 | CB | GLU- 2026 | 4.21 | 0 | Hydrophobic |
| O65 | N | GLU- 2026 | 2.86 | 161.06 | H-Bond (Protein Donor) |
| C44 | CB | GLU- 2028 | 3.99 | 0 | Hydrophobic |
| C54 | CB | GLU- 2028 | 3.59 | 0 | Hydrophobic |
| C55 | CG | GLU- 2028 | 3.74 | 0 | Hydrophobic |
| C48 | CG | GLU- 2032 | 3.94 | 0 | Hydrophobic |
