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 |
|---|---|
| B | 33 % |
| C | 67 % |
| B-Factor: | 17.410 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 2 |
| Water Molecules: | 0 |
| Cofactors: | COA |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.847 | 945.000 |
| % Hydrophobic | % Polar |
|---|---|
| 42.86 | 57.14 |
| According to VolSite | |
| HET Code: | IPT |
|---|---|
| Formula: | C9H18O5S |
| Molecular weight: | 238.301 g/mol |
| DrugBank ID: | DB01862 |
| Buried Surface Area: | 63.67 % |
| Polar Surface area: | 115.45 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 4 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -20.8405 | -19.162 | 10.65 |
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 | OD2 | ASP- 17 | 2.84 | 170.3 | H-Bond (Ligand Donor) |
| O3 | OG | SER- 71 | 2.67 | 168.38 | H-Bond (Protein Donor) |
| C1 | CZ | TYR- 83 | 3.85 | 0 | Hydrophobic |
| C2' | CD1 | TYR- 83 | 4.34 | 0 | Hydrophobic |
| C3' | CD2 | TYR- 83 | 3.6 | 0 | Hydrophobic |
| C5 | CE2 | TYR- 83 | 3.86 | 0 | Hydrophobic |
| C4 | CG1 | VAL- 91 | 3.78 | 0 | Hydrophobic |
| O3 | OD2 | ASP- 93 | 3.42 | 138.95 | H-Bond (Ligand Donor) |
| O3 | OD1 | ASP- 93 | 2.97 | 160.42 | H-Bond (Ligand Donor) |
| O4 | OD2 | ASP- 93 | 2.54 | 150.19 | H-Bond (Ligand Donor) |
| O4 | OD1 | ASP- 93 | 3.45 | 136.74 | H-Bond (Ligand Donor) |
| C3' | CD2 | LEU- 103 | 3.43 | 0 | Hydrophobic |
| O6 | NE2 | HIS- 115 | 3.06 | 166.45 | H-Bond (Ligand Donor) |
| C2 | SD | MET- 127 | 4.15 | 0 | Hydrophobic |
| S1 | CE | MET- 127 | 3.63 | 0 | Hydrophobic |
| C6 | S1P | COA- 205 | 3.61 | 0 | Hydrophobic |
