sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2007-03-29
| Name: | HTH-type transcriptional regulator TtgR |
|---|---|
| ID: | TTGR_PSEPT |
| AC: | Q9AIU0 |
| Organism: | Pseudomonas putida |
| Reign: | Bacteria |
| TaxID: | 1196325 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 43.203 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.452 | 1100.250 |
| % Hydrophobic | % Polar |
|---|---|
| 50.92 | 49.08 |
| According to VolSite | |
| HET Code: | NAR |
|---|---|
| Formula: | C15H11O5 |
| Molecular weight: | 271.245 g/mol |
| DrugBank ID: | DB03467 |
| Buried Surface Area: | 49.46 % |
| Polar Surface area: | 89.82 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 1.1046 | 35.637 | 13.7056 |
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 |
| C12 | CB | LEU- 66 | 4 | 0 | Hydrophobic |
| C13 | CD1 | LEU- 66 | 4.19 | 0 | Hydrophobic |
| C8 | CD2 | LEU- 92 | 4.01 | 0 | Hydrophobic |
| C5 | CD2 | LEU- 92 | 4.3 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 93 | 4.06 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 96 | 3.52 | 0 | Hydrophobic |
| C10 | CG2 | VAL- 96 | 3.84 | 0 | Hydrophobic |
| C15 | CG1 | VAL- 96 | 3.36 | 0 | Hydrophobic |
| O3 | ND2 | ASN- 110 | 2.94 | 121.62 | H-Bond (Protein Donor) |
| C5 | SG | CYS- 137 | 4.28 | 0 | Hydrophobic |
| C4 | CG1 | ILE- 141 | 4.04 | 0 | Hydrophobic |
| C3 | CD1 | ILE- 141 | 3.56 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 171 | 4.1 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 171 | 3.5 | 0 | Hydrophobic |
| C14 | CD1 | ILE- 175 | 3.42 | 0 | Hydrophobic |
