sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.800 Å
X-ray
2011-03-15
| Name: | 4-hydroxybenzoyl-CoA thioesterase |
|---|---|
| ID: | 4HBT_ARTSP |
| AC: | Q04416 |
| Organism: | Arthrobacter sp |
| Reign: | Bacteria |
| TaxID: | 1667 |
| EC Number: | 3.1.2.23 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 56 % |
| B | 44 % |
| B-Factor: | 35.188 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.162 | 745.875 |
| % Hydrophobic | % Polar |
|---|---|
| 56.56 | 43.44 |
| According to VolSite | |
| HET Code: | COA |
|---|---|
| Formula: | C21H32N7O16P3S |
| Molecular weight: | 763.502 g/mol |
| DrugBank ID: | DB01992 |
| Buried Surface Area: | 46.79 % |
| 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 |
|---|---|---|
| 72.0746 | 56.5874 | 13.052 |
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 | LEU- 62 | 3.78 | 0 | Hydrophobic |
| CDP | CE | MET- 90 | 4 | 0 | Hydrophobic |
| CDP | CG1 | VAL- 92 | 4.03 | 0 | Hydrophobic |
| CEP | CG1 | VAL- 92 | 4.24 | 0 | Hydrophobic |
| C6P | CG2 | VAL- 92 | 3.7 | 0 | Hydrophobic |
| S1P | CG2 | VAL- 92 | 3.56 | 0 | Hydrophobic |
| N4P | O | GLY- 93 | 3.28 | 148.02 | H-Bond (Ligand Donor) |
| CEP | CB | GLN- 94 | 3.99 | 0 | Hydrophobic |
| N8P | O | PHE- 100 | 3.18 | 146.93 | H-Bond (Ligand Donor) |
| C6P | CB | PHE- 100 | 3.73 | 0 | Hydrophobic |
| O8A | NH1 | ARG- 102 | 3.25 | 172.86 | H-Bond (Protein Donor) |
| CDP | CB | ALA- 145 | 4.43 | 0 | Hydrophobic |
| CEP | CB | ALA- 145 | 3.89 | 0 | Hydrophobic |
| CDP | CG | ARG- 147 | 4.4 | 0 | Hydrophobic |
| N6A | O | PRO- 148 | 3.08 | 150.64 | H-Bond (Ligand Donor) |
| O7A | NH2 | ARG- 150 | 3.23 | 172.99 | H-Bond (Protein Donor) |
| O9A | NH1 | ARG- 150 | 2.68 | 177.09 | H-Bond (Protein Donor) |
| O9A | CZ | ARG- 150 | 3.54 | 0 | Ionic (Protein Cationic) |
| O5P | O | HOH- 503 | 3.03 | 179.94 | H-Bond (Protein Donor) |
