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
2009-01-30
| 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: | 19.699 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.768 | 529.875 |
| % Hydrophobic | % Polar |
|---|---|
| 68.79 | 31.21 |
| According to VolSite | |
| HET Code: | RF3 |
|---|---|
| Formula: | C17H17N3O2S2 |
| Molecular weight: | 359.466 g/mol |
| DrugBank ID: | DB08471 |
| Buried Surface Area: | 75.31 % |
| Polar Surface area: | 115.71 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 |
|---|---|---|
| 32.3253 | 71.371 | 11.6447 |
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 |
| C16 | CD2 | LEU- 87 | 3.93 | 0 | Hydrophobic |
| S34 | CD1 | LEU- 90 | 4.08 | 0 | Hydrophobic |
| S34 | CG | MET- 102 | 4 | 0 | Hydrophobic |
| C14 | CZ3 | TRP- 103 | 4.3 | 0 | Hydrophobic |
| C11 | CG1 | ILE- 107 | 4.19 | 0 | Hydrophobic |
| S35 | CB | PHE- 110 | 3.51 | 0 | Hydrophobic |
| C02 | CG | PHE- 110 | 3.82 | 0 | Hydrophobic |
| C16 | CE1 | PHE- 110 | 3.92 | 0 | Hydrophobic |
| C11 | CE1 | PHE- 110 | 4.4 | 0 | Hydrophobic |
| C02 | CE3 | TRP- 145 | 4.23 | 0 | Hydrophobic |
| C16 | CG2 | THR- 149 | 3.43 | 0 | Hydrophobic |
| S35 | CB | ASN- 179 | 3.89 | 0 | Hydrophobic |
| O07 | ND2 | ASN- 179 | 2.86 | 163.74 | H-Bond (Protein Donor) |
| S35 | CD1 | LEU- 183 | 3.55 | 0 | Hydrophobic |
| C14 | CH2 | TRP- 207 | 4.04 | 0 | Hydrophobic |
