sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.360 Å
X-ray
2012-07-18
| 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 |
|---|---|
| D | 100 % |
| B-Factor: | 50.233 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 1.087 | 580.500 |
| % Hydrophobic | % Polar |
|---|---|
| 50.58 | 49.42 |
| According to VolSite | |
| HET Code: | BZ0 |
|---|---|
| Formula: | C18H16N4O3 |
| Molecular weight: | 336.345 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 52.08 % |
| Polar Surface area: | 104.53 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| -23.5775 | -40.2625 | -8.6594 |
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 |
| CAZ | CB | SER- 41 | 3.98 | 0 | Hydrophobic |
| CAY | CG | LEU- 45 | 4.13 | 0 | Hydrophobic |
| CAZ | CD2 | LEU- 45 | 3.62 | 0 | Hydrophobic |
| CAV | CD2 | LEU- 45 | 3.79 | 0 | Hydrophobic |
| CAK | CD1 | LEU- 45 | 3.93 | 0 | Hydrophobic |
| CAW | CG1 | VAL- 250 | 4.34 | 0 | Hydrophobic |
| OAL | N | ALA- 251 | 3.09 | 172.91 | H-Bond (Protein Donor) |
| CAY | CD1 | ILE- 256 | 4.39 | 0 | Hydrophobic |
| CAS | CD | ARG- 259 | 3.37 | 0 | Hydrophobic |
| CAT | CB | ARG- 259 | 3.67 | 0 | Hydrophobic |
| CAK | CG | GLN- 260 | 4.43 | 0 | Hydrophobic |
| NAD | O | HOH- 2053 | 2.56 | 162.6 | H-Bond (Ligand Donor) |
