sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.840 Å
X-ray
2009-11-15
| Name: | Transcriptional regulator TcaR |
|---|---|
| ID: | Q5HLN6_STAEQ |
| AC: | Q5HLN6 |
| Organism: | Staphylococcus epidermidis |
| Reign: | Bacteria |
| TaxID: | 176279 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 74 % |
| B | 26 % |
| B-Factor: | 58.626 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.962 | 1542.375 |
| % Hydrophobic | % Polar |
|---|---|
| 40.48 | 59.52 |
| According to VolSite | |
| HET Code: | MII |
|---|---|
| Formula: | C17H19N2O6S |
| Molecular weight: | 379.408 g/mol |
| DrugBank ID: | DB01603 |
| Buried Surface Area: | 44.3 % |
| Polar Surface area: | 133.3 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -25.9751 | -31.4475 | 4.30185 |
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 |
| CAD | CG2 | THR- 23 | 3.55 | 0 | Hydrophobic |
| SAO | CB | THR- 23 | 4.26 | 0 | Hydrophobic |
| O | N | HIS- 42 | 2.99 | 120.01 | H-Bond (Protein Donor) |
| OAE | NH2 | ARG- 110 | 2.85 | 138.66 | H-Bond (Protein Donor) |
| OAE | NE | ARG- 110 | 2.69 | 151.06 | H-Bond (Protein Donor) |
| OAE | CZ | ARG- 110 | 3.19 | 0 | Ionic (Protein Cationic) |
