sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.700 Å
X-ray
2010-12-16
| Name: | HTH-type transcriptional regulator EthR |
|---|---|
| ID: | ETHR_MYCTU |
| AC: | P9WMC1 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 18.471 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.740 | 519.750 |
| % Hydrophobic | % Polar |
|---|---|
| 66.88 | 33.12 |
| According to VolSite | |
| HET Code: | LL3 |
|---|---|
| Formula: | C19H19N3O2S |
| Molecular weight: | 353.438 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 77.81 % |
| Polar Surface area: | 87.47 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 32.1744 | 71.9585 | 11.5703 |
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 |
| C15 | CD2 | LEU- 87 | 3.94 | 0 | Hydrophobic |
| C13 | CZ3 | TRP- 103 | 4.3 | 0 | Hydrophobic |
| C10 | CG1 | ILE- 107 | 4.15 | 0 | Hydrophobic |
| C01 | CD1 | PHE- 110 | 3.79 | 0 | Hydrophobic |
| C15 | CE1 | PHE- 110 | 3.91 | 0 | Hydrophobic |
| C10 | CE1 | PHE- 110 | 4.28 | 0 | Hydrophobic |
| C34 | CB | PHE- 110 | 3.48 | 0 | Hydrophobic |
| C39 | SD | MET- 142 | 3.38 | 0 | Hydrophobic |
| C01 | CE3 | TRP- 145 | 3.96 | 0 | Hydrophobic |
| S33 | CG2 | VAL- 152 | 4.29 | 0 | Hydrophobic |
| O06 | ND2 | ASN- 179 | 2.85 | 165.55 | H-Bond (Protein Donor) |
| C37 | CB | ASN- 179 | 4.4 | 0 | Hydrophobic |
| C39 | CB | GLU- 180 | 3.6 | 0 | Hydrophobic |
| C43 | CD1 | LEU- 183 | 3.76 | 0 | Hydrophobic |
| C13 | CH2 | TRP- 207 | 4.01 | 0 | Hydrophobic |
