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
2004-03-02
| 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 |
|---|---|
| A | 56 % |
| B | 44 % |
| B-Factor: | 42.700 |
|---|---|
| Number of residues: | 42 |
| Including | |
| Standard Amino Acids: | 41 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.692 | 1869.750 |
| % Hydrophobic | % Polar |
|---|---|
| 54.33 | 45.67 |
| According to VolSite | |
| HET Code: | D1L |
|---|---|
| Formula: | C15H11Cl2O4 |
| Molecular weight: | 326.151 g/mol |
| DrugBank ID: | DB03781 |
| Buried Surface Area: | 79.99 % |
| Polar Surface area: | 58.59 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 26.7377 | 40.4898 | 77.2129 |
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 |
| O1B | N | ALA- 1627 | 2.66 | 167.98 | H-Bond (Protein Donor) |
| C2A | CB | ALA- 1627 | 3.64 | 0 | Hydrophobic |
| C2A | CD2 | LEU- 1705 | 3.37 | 0 | Hydrophobic |
| O1B | N | ILE- 1735 | 3.19 | 163.11 | H-Bond (Protein Donor) |
| C4 | CB | ILE- 1735 | 3.9 | 0 | Hydrophobic |
| CL14 | CD2 | TYR- 1738 | 3.41 | 0 | Hydrophobic |
| C5 | CB | TYR- 1738 | 3.65 | 0 | Hydrophobic |
| CL14 | CD2 | LEU- 1756 | 3.52 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 1756 | 3.52 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 1756 | 4.15 | 0 | Hydrophobic |
| CL12 | CD2 | TRP- 1924 | 3.39 | 0 | Hydrophobic |
| CL12 | CB | ALA- 1929 | 4.25 | 0 | Hydrophobic |
| CL14 | CG1 | VAL- 1967 | 4.44 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 1967 | 3.73 | 0 | Hydrophobic |
| CL14 | CD2 | LEU- 1968 | 3.24 | 0 | Hydrophobic |
| CL12 | CD1 | ILE- 1974 | 4.25 | 0 | Hydrophobic |
| C3 | CG2 | VAL- 2001 | 3.66 | 0 | Hydrophobic |
| C4 | CB | VAL- 2001 | 3.43 | 0 | Hydrophobic |
| C5 | CG1 | VAL- 2001 | 3.73 | 0 | Hydrophobic |
| C2A | CG2 | VAL- 2001 | 4.08 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 2002 | 3.4 | 0 | Hydrophobic |
| C2A | CG1 | VAL- 2024 | 4.05 | 0 | Hydrophobic |
