sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.260 Å
X-ray
2011-08-16
| Name: | Glutamine synthetase |
|---|---|
| ID: | GLNA1_MYCTU |
| AC: | P9WN39 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | 6.3.1.2 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 97 % |
| F | 3 % |
| B-Factor: | 34.174 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | MG MG |
| Ligandability | Volume (Å3) |
|---|---|
| 0.956 | 1157.625 |
| % Hydrophobic | % Polar |
|---|---|
| 37.61 | 62.39 |
| According to VolSite | |
| HET Code: | MXI |
|---|---|
| Formula: | C23H24N4O |
| Molecular weight: | 372.463 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 57.13 % |
| Polar Surface area: | 76.82 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -27.5952 | 82.6646 | 8.96493 |
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 |
| C24 | CG | GLU- 133 | 3.78 | 0 | Hydrophobic |
| C25 | CB | ASN- 229 | 4.18 | 0 | Hydrophobic |
| C11 | CB | PHE- 232 | 3.76 | 0 | Hydrophobic |
| C24 | CB | HIS- 278 | 4.36 | 0 | Hydrophobic |
| C11 | CB | HIS- 278 | 3.43 | 0 | Hydrophobic |
| N26 | OG | SER- 280 | 3.21 | 138.46 | H-Bond (Ligand Donor) |
| N9 | OG | SER- 280 | 2.9 | 166.95 | H-Bond (Protein Donor) |
| C18 | CB | LYS- 361 | 4.2 | 0 | Hydrophobic |
| C28 | CB | ALA- 362 | 4.5 | 0 | Hydrophobic |
| C16 | CB | ALA- 362 | 3.97 | 0 | Hydrophobic |
| C7 | CD | ARG- 364 | 3.56 | 0 | Hydrophobic |
