sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.650 Å
X-ray
1999-07-09
| Name: | Hypoxanthine-guanine-xanthine phosphoribosyltransferase |
|---|---|
| ID: | HGXR_TOXGO |
| AC: | Q26997 |
| Organism: | Toxoplasma gondii |
| Reign: | Eukaryota |
| TaxID: | 5811 |
| EC Number: | 2.4.2.22 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 88 % |
| B | 12 % |
| B-Factor: | 20.793 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.546 | 462.375 |
| % Hydrophobic | % Polar |
|---|---|
| 44.53 | 55.47 |
| According to VolSite | |
| HET Code: | 5GP |
|---|---|
| Formula: | C10H12N5O8P |
| Molecular weight: | 361.205 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.89 % |
| Polar Surface area: | 217.22 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 11 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 4 |
| X | Y | Z |
|---|---|---|
| 60.157 | 103.539 | 115.133 |
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 |
| C2' | CG2 | ILE- 148 | 3.91 | 0 | Hydrophobic |
| O2P | N | ASP- 150 | 2.86 | 160.88 | H-Bond (Protein Donor) |
| O1P | N | THR- 151 | 2.85 | 146.51 | H-Bond (Protein Donor) |
| O1P | OG1 | THR- 151 | 2.52 | 174.89 | H-Bond (Protein Donor) |
| O2P | N | GLY- 152 | 2.92 | 159.92 | H-Bond (Protein Donor) |
| O3P | OG1 | THR- 154 | 2.53 | 167.67 | H-Bond (Protein Donor) |
| O3P | N | THR- 154 | 3.04 | 157.74 | H-Bond (Protein Donor) |
| C5' | CB | THR- 154 | 4.41 | 0 | Hydrophobic |
| N7 | NZ | LYS- 178 | 3.16 | 122.56 | H-Bond (Protein Donor) |
| O6 | NZ | LYS- 178 | 2.76 | 138.83 | H-Bond (Protein Donor) |
| C1' | CH2 | TRP- 199 | 4.3 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 199 | 3.81 | 0 | Aromatic Face/Face |
| O6 | N | ILE- 200 | 3.03 | 168.62 | H-Bond (Protein Donor) |
| N1 | O | ILE- 200 | 2.95 | 157.06 | H-Bond (Ligand Donor) |
| N2 | O | ILE- 200 | 3.12 | 145.9 | H-Bond (Ligand Donor) |
