sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2014-01-02
| Name: | Acetyl-CoA acetyltransferase |
|---|---|
| ID: | THIL_CUPNH |
| AC: | P14611 |
| Organism: | Cupriavidus necator |
| Reign: | Bacteria |
| TaxID: | 381666 |
| EC Number: | 2.3.1.9 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| C | 95 % |
| D | 3 % |
| H | 3 % |
| B-Factor: | 21.735 |
|---|---|
| Number of residues: | 41 |
| Including | |
| Standard Amino Acids: | 39 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.191 | 317.250 |
| % Hydrophobic | % Polar |
|---|---|
| 60.64 | 39.36 |
| According to VolSite | |
| HET Code: | COA |
|---|---|
| Formula: | C21H32N7O16P3S |
| Molecular weight: | 763.502 g/mol |
| DrugBank ID: | DB01992 |
| Buried Surface Area: | 39.18 % |
| 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 |
|---|---|---|
| -46.5496 | 39.8964 | 24.3098 |
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 |
| S1P | CB | SER- 88 | 3.76 | 0 | Hydrophobic |
| C2P | CG | MET- 157 | 4.16 | 0 | Hydrophobic |
| CDP | CB | ALA- 235 | 4.48 | 0 | Hydrophobic |
| CDP | CZ | PHE- 236 | 3.21 | 0 | Hydrophobic |
| CDP | CB | ALA- 247 | 4.21 | 0 | Hydrophobic |
| N8P | O | SER- 248 | 2.83 | 126.62 | H-Bond (Ligand Donor) |
| C6P | CB | SER- 248 | 4.23 | 0 | Hydrophobic |
| CAP | CD2 | LEU- 250 | 3.81 | 0 | Hydrophobic |
| S1P | CE | MET- 289 | 4.19 | 0 | Hydrophobic |
| S1P | CB | ALA- 319 | 3.45 | 0 | Hydrophobic |
| C2P | CE1 | PHE- 320 | 4.02 | 0 | Hydrophobic |
| S1P | SG | CYS- 379 | 3.88 | 0 | Hydrophobic |
| N4P | O | HOH- 513 | 2.98 | 127.48 | H-Bond (Ligand Donor) |
