sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2012-07-27
| Name: | Glucose-1-phosphate thymidylyltransferase |
|---|---|
| ID: | Q9HU22_PSEAE |
| AC: | Q9HU22 |
| Organism: | Pseudomonas aeruginosa |
| Reign: | Bacteria |
| TaxID: | 208964 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 31.387 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 1.005 | 550.125 |
| % Hydrophobic | % Polar |
|---|---|
| 47.85 | 52.15 |
| According to VolSite | |
| HET Code: | 942 |
|---|---|
| Formula: | C16H20N4O3 |
| Molecular weight: | 316.355 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 56.32 % |
| Polar Surface area: | 95.74 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 32.3547 | -19.3066 | 57.1356 |
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 |
| CAD | CB | SER- 41 | 3.72 | 0 | Hydrophobic |
| CAD | CB | THR- 42 | 4.34 | 0 | Hydrophobic |
| CAW | CD1 | LEU- 45 | 4.28 | 0 | Hydrophobic |
| CAV | CD1 | LEU- 45 | 4.22 | 0 | Hydrophobic |
| CAF | CD2 | LEU- 45 | 3.98 | 0 | Hydrophobic |
| OAT | N | GLY- 115 | 3.22 | 165.05 | H-Bond (Protein Donor) |
| CAM | CG1 | VAL- 250 | 4.31 | 0 | Hydrophobic |
| OAA | N | ALA- 251 | 2.96 | 166.3 | H-Bond (Protein Donor) |
| CAL | CB | ALA- 251 | 4.02 | 0 | Hydrophobic |
| CAE | CD1 | ILE- 256 | 3.44 | 0 | Hydrophobic |
| CAW | CB | ARG- 259 | 3.54 | 0 | Hydrophobic |
| CAX | CD | ARG- 259 | 3.91 | 0 | Hydrophobic |
| CAW | CG | GLN- 260 | 4.32 | 0 | Hydrophobic |
| NAG | O | HOH- 2047 | 2.57 | 165.78 | H-Bond (Ligand Donor) |
