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
2012-07-30
| 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: | 35.817 |
|---|---|
| Number of residues: | 31 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | CL |
| Ligandability | Volume (Å3) |
|---|---|
| 0.965 | 556.875 |
| % Hydrophobic | % Polar |
|---|---|
| 44.24 | 55.76 |
| According to VolSite | |
| HET Code: | KKT |
|---|---|
| Formula: | C16H22N4O4S |
| Molecular weight: | 366.435 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 55.93 % |
| Polar Surface area: | 121.19 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 32.679 | -20.0434 | 57.0892 |
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 |
| CAT | CB | SER- 41 | 3.4 | 0 | Hydrophobic |
| CAT | CB | THR- 42 | 4.21 | 0 | Hydrophobic |
| CAI | CD2 | LEU- 45 | 4.48 | 0 | Hydrophobic |
| CAT | CD2 | LEU- 45 | 4.03 | 0 | Hydrophobic |
| CBA | CD1 | LEU- 45 | 4.09 | 0 | Hydrophobic |
| CAB | CD1 | TYR- 114 | 4.01 | 0 | Hydrophobic |
| OAQ | N | GLY- 115 | 3 | 175.49 | H-Bond (Protein Donor) |
| CAJ | CD2 | PHE- 118 | 3.75 | 0 | Hydrophobic |
| CAX | CB | HIS- 119 | 4.32 | 0 | Hydrophobic |
| CAI | CG1 | VAL- 250 | 4.34 | 0 | Hydrophobic |
| OAA | N | ALA- 251 | 2.89 | 171.47 | H-Bond (Protein Donor) |
| CAK | CB | ALA- 251 | 4.34 | 0 | Hydrophobic |
| CAZ | CG2 | ILE- 256 | 4.32 | 0 | Hydrophobic |
| CAY | CG1 | ILE- 256 | 4.21 | 0 | Hydrophobic |
| CAZ | CB | ARG- 259 | 4.17 | 0 | Hydrophobic |
| CAU | CD | ARG- 259 | 4.02 | 0 | Hydrophobic |
| NAD | O | HOH- 2040 | 2.63 | 144.73 | H-Bond (Ligand Donor) |
