sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2002-01-10
| Name: | Galactoside O-acetyltransferase |
|---|---|
| ID: | THGA_ECOLI |
| AC: | P07464 |
| Organism: | Escherichia coli |
| Reign: | Bacteria |
| TaxID: | 83333 |
| EC Number: | 2.3.1.18 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 38 % |
| B | 62 % |
| B-Factor: | 22.001 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | COA |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.896 | 1643.625 |
| % Hydrophobic | % Polar |
|---|---|
| 47.43 | 52.57 |
| According to VolSite | |
| HET Code: | 147 |
|---|---|
| Formula: | C12H15NO8 |
| Molecular weight: | 301.249 g/mol |
| DrugBank ID: | DB02632 |
| Buried Surface Area: | 63.52 % |
| Polar Surface area: | 145.19 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 4 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -21.6619 | -42.6244 | -11.6959 |
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 |
| O2 | OD1 | ASP- 17 | 3.1 | 127.66 | H-Bond (Ligand Donor) |
| C3 | CB | SER- 71 | 4.31 | 0 | Hydrophobic |
| O3 | OG | SER- 71 | 3.26 | 133.34 | H-Bond (Protein Donor) |
| C1 | CZ | TYR- 83 | 3.88 | 0 | Hydrophobic |
| C5 | CE2 | TYR- 83 | 4.09 | 0 | Hydrophobic |
| C3' | CB | TYR- 83 | 4.45 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 91 | 3.81 | 0 | Hydrophobic |
| C6 | CG1 | VAL- 91 | 4.14 | 0 | Hydrophobic |
| O3 | OD1 | ASP- 93 | 2.57 | 167.91 | H-Bond (Ligand Donor) |
| O4 | OD1 | ASP- 93 | 2.78 | 147.66 | H-Bond (Ligand Donor) |
| C3' | CD2 | LEU- 103 | 3.83 | 0 | Hydrophobic |
| C6 | CG2 | THR- 113 | 4.38 | 0 | Hydrophobic |
| C1 | CE | MET- 127 | 3.57 | 0 | Hydrophobic |
| C2 | SD | MET- 127 | 4.14 | 0 | Hydrophobic |
| C5 | CE | MET- 127 | 4.03 | 0 | Hydrophobic |
| C2' | CE | MET- 127 | 3.32 | 0 | Hydrophobic |
| C6 | S1P | COA- 207 | 4.25 | 0 | Hydrophobic |
