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
2012-12-05
| Name: | O-acetylserine sulfhydrylase |
|---|---|
| ID: | CYSK_MYCTU |
| AC: | P9WP55 |
| Organism: | Mycobacterium tuberculosis |
| Reign: | Bacteria |
| TaxID: | 83332 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 37.345 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.258 | 982.125 |
| % Hydrophobic | % Polar |
|---|---|
| 50.52 | 49.48 |
| According to VolSite | |
| HET Code: | AWH |
|---|---|
| Formula: | C20H15N2O6S |
| Molecular weight: | 411.408 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 44.82 % |
| Polar Surface area: | 149.07 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| -21.4547 | 10.0889 | -5.55979 |
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 |
| O5 | OG1 | THR- 71 | 2.51 | 151.81 | H-Bond (Protein Donor) |
| O6 | OG1 | THR- 71 | 3.43 | 139.27 | H-Bond (Protein Donor) |
| O6 | N | SER- 72 | 2.82 | 154.84 | H-Bond (Protein Donor) |
| C4 | CB | MET- 122 | 4.36 | 0 | Hydrophobic |
| C6 | CE | MET- 122 | 4.05 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 126 | 3.63 | 0 | Hydrophobic |
| O5 | NE2 | GLN- 144 | 2.91 | 165.77 | H-Bond (Protein Donor) |
| C7 | CE2 | PHE- 145 | 3.46 | 0 | Hydrophobic |
| C15 | CB | ALA- 225 | 4.42 | 0 | Hydrophobic |
| S | CB | ALA- 225 | 4.1 | 0 | Hydrophobic |
| C4 | CE1 | PHE- 227 | 3.96 | 0 | Hydrophobic |
| C11 | CD1 | PHE- 227 | 4.25 | 0 | Hydrophobic |
| C10 | CE1 | PHE- 227 | 3.3 | 0 | Hydrophobic |
| N2 | O | HOH- 2078 | 3 | 151.24 | H-Bond (Ligand Donor) |
