sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.300 Å
X-ray
2012-05-03
| 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 |
|---|---|
| C | 10 % |
| D | 90 % |
| B-Factor: | 39.365 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 31 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 1.045 | 577.125 |
| % Hydrophobic | % Polar |
|---|---|
| 49.12 | 50.88 |
| According to VolSite | |
| HET Code: | N5Y |
|---|---|
| Formula: | C19H18N4O3 |
| Molecular weight: | 350.371 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 66.84 % |
| Polar Surface area: | 95.74 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -11.0253 | -40.2411 | 21.6445 |
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 |
| CAI | CB | SER- 41 | 3.79 | 0 | Hydrophobic |
| CAR | CD2 | LEU- 45 | 3.31 | 0 | Hydrophobic |
| CAX | CD1 | LEU- 45 | 3.37 | 0 | Hydrophobic |
| OAC | N | GLY- 115 | 3.16 | 169.75 | H-Bond (Protein Donor) |
| CAU | CD | ARG- 219 | 4.46 | 0 | Hydrophobic |
| CAK | CG1 | VAL- 250 | 4.21 | 0 | Hydrophobic |
| OAA | N | ALA- 251 | 3.06 | 165.95 | H-Bond (Protein Donor) |
| CAJ | CB | ALA- 251 | 4.24 | 0 | Hydrophobic |
| CAX | CG2 | ILE- 256 | 3.74 | 0 | Hydrophobic |
| CAW | CG1 | ILE- 256 | 4.04 | 0 | Hydrophobic |
| CAR | CD1 | ILE- 256 | 4 | 0 | Hydrophobic |
| CAX | CB | ARG- 259 | 4.08 | 0 | Hydrophobic |
| CAV | CD | ARG- 259 | 4.15 | 0 | Hydrophobic |
| CBA | CG | GLN- 260 | 4.02 | 0 | Hydrophobic |
| NAD | O | HOH- 2081 | 2.73 | 170.62 | H-Bond (Ligand Donor) |
