sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.950 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 |
|---|---|
| B | 100 % |
| B-Factor: | 20.263 |
|---|---|
| Number of residues: | 33 |
| Including | |
| Standard Amino Acids: | 33 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.435 | 567.000 |
| % Hydrophobic | % Polar |
|---|---|
| 60.71 | 39.29 |
| According to VolSite | |
| HET Code: | LL4 |
|---|---|
| Formula: | C17H23N3O2S |
| Molecular weight: | 333.448 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 72.84 % |
| Polar Surface area: | 87.47 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 0 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 28.1497 | 50.9865 | 4.02717 |
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 |
| CAP | CD2 | LEU- 87 | 4.34 | 0 | Hydrophobic |
| CAK | CD1 | LEU- 87 | 4.21 | 0 | Hydrophobic |
| SAA | CD1 | LEU- 90 | 4.03 | 0 | Hydrophobic |
| SAA | CG | MET- 102 | 4.06 | 0 | Hydrophobic |
| CAL | CE3 | TRP- 103 | 4.34 | 0 | Hydrophobic |
| CAL | CG1 | ILE- 107 | 4.07 | 0 | Hydrophobic |
| CAU | CD2 | PHE- 110 | 3.93 | 0 | Hydrophobic |
| CAP | CE1 | PHE- 110 | 4.1 | 0 | Hydrophobic |
| CAW | CE1 | PHE- 114 | 4.48 | 0 | Hydrophobic |
| CAV | SD | MET- 142 | 3.24 | 0 | Hydrophobic |
| CAU | CE3 | TRP- 145 | 3.86 | 0 | Hydrophobic |
| CAV | CB | ASN- 176 | 4.32 | 0 | Hydrophobic |
| OAR | ND2 | ASN- 179 | 2.84 | 162.51 | H-Bond (Protein Donor) |
| CAV | CB | GLU- 180 | 4.19 | 0 | Hydrophobic |
| CAW | CD1 | LEU- 183 | 4.12 | 0 | Hydrophobic |
| CAL | CZ3 | TRP- 207 | 3.98 | 0 | Hydrophobic |
