sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.580 Å
X-ray
2007-03-07
| Name: | Acetyl-coenzyme A synthetase |
|---|---|
| ID: | ACSA_SALTY |
| AC: | Q8ZKF6 |
| Organism: | Salmonella typhimurium |
| Reign: | Bacteria |
| TaxID: | 99287 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 2 % |
| B | 98 % |
| B-Factor: | 16.554 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 40 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | AMP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.016 | 999.000 |
| % Hydrophobic | % Polar |
|---|---|
| 47.64 | 52.36 |
| According to VolSite | |
| HET Code: | COA |
|---|---|
| Formula: | C21H32N7O16P3S |
| Molecular weight: | 763.502 g/mol |
| DrugBank ID: | DB01992 |
| Buried Surface Area: | 41.36 % |
| Polar Surface area: | 426.11 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 21 |
| H-Bond Donors: | 6 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 4 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 3 |
| Rotatable Bonds: | 18 |
| X | Y | Z |
|---|---|---|
| -22.9452 | 58.9472 | 15.7984 |
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 |
| O4A | CZ | ARG- 191 | 3.56 | 0 | Ionic (Protein Cationic) |
| C2P | CB | ALA- 305 | 4.42 | 0 | Hydrophobic |
| S1P | CB | TRP- 309 | 4.38 | 0 | Hydrophobic |
| CDP | CG | PRO- 334 | 3.84 | 0 | Hydrophobic |
| C2P | CB | ALA- 357 | 4.11 | 0 | Hydrophobic |
| CEP | CG2 | THR- 359 | 4.32 | 0 | Hydrophobic |
| CEP | CB | ALA- 363 | 4.07 | 0 | Hydrophobic |
| C2P | CG1 | VAL- 386 | 4.46 | 0 | Hydrophobic |
| O7A | NH1 | ARG- 584 | 2.84 | 131.9 | H-Bond (Protein Donor) |
| O9A | NH1 | ARG- 584 | 2.69 | 127.73 | H-Bond (Protein Donor) |
| O9A | CZ | ARG- 584 | 3.91 | 0 | Ionic (Protein Cationic) |
| C1B | CG | PRO- 589 | 4.33 | 0 | Hydrophobic |
| C4B | CB | PRO- 589 | 3.56 | 0 | Hydrophobic |
