sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
1997-10-04
| Name: | HTH-type transcriptional repressor PurR |
|---|---|
| ID: | PURR_ECOLI |
| AC: | P0ACP7 |
| Organism: | Escherichia coli |
| Reign: | Bacteria |
| TaxID: | 83333 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 37.676 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 22 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.831 | 401.625 |
| % Hydrophobic | % Polar |
|---|---|
| 51.26 | 48.74 |
| According to VolSite | |
| HET Code: | GUN |
|---|---|
| Formula: | C5H5N5O |
| Molecular weight: | 151.126 g/mol |
| DrugBank ID: | DB02377 |
| Buried Surface Area: | 66.25 % |
| Polar Surface area: | 96.16 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 0 |
| X | Y | Z |
|---|---|---|
| 57.4675 | 4.10209 | -10.9125 |
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 |
| DuAr | DuAr | TYR- 73 | 3.73 | 0 | Aromatic Face/Face |
| N7 | OG1 | THR- 192 | 2.67 | 152.21 | H-Bond (Protein Donor) |
| DuAr | DuAr | PHE- 221 | 3.59 | 0 | Aromatic Face/Face |
| N9 | OD2 | ASP- 275 | 2.81 | 175.72 | H-Bond (Ligand Donor) |
| N2 | O | HOH- 760 | 3.22 | 133.1 | H-Bond (Ligand Donor) |
