sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.750 Å
X-ray
2013-05-30
| Name: | UDP-N-acetylglucosamine pyrophosphorylase, putative |
|---|---|
| ID: | Q386Q8_TRYB2 |
| AC: | Q386Q8 |
| Organism: | Trypanosoma brucei brucei |
| Reign: | Eukaryota |
| TaxID: | 185431 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 12.923 |
|---|---|
| Number of residues: | 40 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 2 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.335 | 425.250 |
| % Hydrophobic | % Polar |
|---|---|
| 61.11 | 38.89 |
| According to VolSite | |
| HET Code: | 9VU |
|---|---|
| Formula: | C18H14BrNO5 |
| Molecular weight: | 404.211 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 75.39 % |
| Polar Surface area: | 84.86 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -9.1592 | 38.1236 | 10.0625 |
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 |
| NAG | O | GLY- 44 | 2.79 | 150.1 | H-Bond (Ligand Donor) |
| OAN | N | ASP- 46 | 2.83 | 167.18 | H-Bond (Protein Donor) |
| CAM | CE2 | PHE- 50 | 3.87 | 0 | Hydrophobic |
| CAR | CB | SER- 207 | 4.16 | 0 | Hydrophobic |
| CAX | CG2 | VAL- 209 | 4.23 | 0 | Hydrophobic |
| CAS | CG2 | VAL- 209 | 3.59 | 0 | Hydrophobic |
| CAX | CB | ALA- 236 | 4.32 | 0 | Hydrophobic |
| CAT | CB | ALA- 236 | 3.64 | 0 | Hydrophobic |
| BRA | CB | ALA- 239 | 4.19 | 0 | Hydrophobic |
| CAM | CB | ALA- 239 | 4.44 | 0 | Hydrophobic |
| CAQ | CB | ALA- 239 | 3.89 | 0 | Hydrophobic |
| CAE | CB | ALA- 239 | 3.7 | 0 | Hydrophobic |
| CAJ | CB | ALA- 242 | 3.78 | 0 | Hydrophobic |
| CAJ | CB | ALA- 367 | 4 | 0 | Hydrophobic |
| BRA | CB | MET- 370 | 3.46 | 0 | Hydrophobic |
| CAU | CE | MET- 370 | 4.16 | 0 | Hydrophobic |
| CAE | CG | LYS- 371 | 3.6 | 0 | Hydrophobic |
| CAX | CE2 | TYR- 376 | 4.05 | 0 | Hydrophobic |
| CAX | CB | ALA- 397 | 3.97 | 0 | Hydrophobic |
| OAL | O | HOH- 2065 | 2.95 | 155.93 | H-Bond (Ligand Donor) |
