sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.000 Å
X-ray
2012-01-08
| Name: | Salicylate synthase |
|---|---|
| ID: | MBTI_MYCTO |
| AC: | P9WFX0 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83331 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 24.238 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.631 | 246.375 |
| % Hydrophobic | % Polar |
|---|---|
| 61.64 | 38.36 |
| According to VolSite | |
| HET Code: | 0GA |
|---|---|
| Formula: | C11H8O6 |
| Molecular weight: | 236.178 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 73.89 % |
| Polar Surface area: | 109.72 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 1 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -3.76671 | 0.550353 | 30.5327 |
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 |
| CAH | CG2 | ILE- 207 | 4.07 | 0 | Hydrophobic |
| CAA | CG | PRO- 251 | 3.62 | 0 | Hydrophobic |
| CAA | CD2 | LEU- 268 | 3.78 | 0 | Hydrophobic |
| CAA | CG2 | THR- 361 | 3.8 | 0 | Hydrophobic |
| CAI | CG2 | THR- 361 | 3.97 | 0 | Hydrophobic |
| OAE | OH | TYR- 385 | 2.67 | 178.31 | H-Bond (Protein Donor) |
| CAA | CD1 | LEU- 404 | 4.42 | 0 | Hydrophobic |
| CAQ | CD2 | LEU- 404 | 3.8 | 0 | Hydrophobic |
| CAO | CD1 | LEU- 404 | 3.73 | 0 | Hydrophobic |
| OAE | N | GLY- 419 | 2.59 | 144.85 | H-Bond (Protein Donor) |
| OAD | NZ | LYS- 438 | 3.02 | 129.17 | H-Bond (Protein Donor) |
| OAD | NZ | LYS- 438 | 3.02 | 0 | Ionic (Protein Cationic) |
| DuAr | NZ | LYS- 438 | 3.45 | 167.51 | Pi/Cation |
| CAO | CD | LYS- 438 | 3.66 | 0 | Hydrophobic |
| OAD | O | HOH- 749 | 2.87 | 147.1 | H-Bond (Protein Donor) |
