sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
2008-03-18
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 8.180 | 8.180 | 8.180 | 0.000 | 8.180 | 1 |
| Name: | Bifunctional dihydrofolate reductase-thymidylate synthase |
|---|---|
| ID: | DRTS_TRYCR |
| AC: | Q27793 |
| Organism: | Trypanosoma cruzi |
| Reign: | Eukaryota |
| TaxID: | 5693 |
| EC Number: | 1.5.1.3 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 63.499 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.372 | 583.875 |
| % Hydrophobic | % Polar |
|---|---|
| 69.36 | 30.64 |
| According to VolSite | |
| HET Code: | TMQ |
|---|---|
| Formula: | C19H23N5O3 |
| Molecular weight: | 369.418 g/mol |
| DrugBank ID: | DB01157 |
| Buried Surface Area: | 61.28 % |
| Polar Surface area: | 117.54 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 17.2928 | -30.9093 | 42.2789 |
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 |
| C23 | CD1 | ILE- 41 | 3.83 | 0 | Hydrophobic |
| C7 | CG2 | ILE- 41 | 3.91 | 0 | Hydrophobic |
| N1 | OD2 | ASP- 48 | 3 | 163.98 | H-Bond (Ligand Donor) |
| N24 | OD1 | ASP- 48 | 3.09 | 164.52 | H-Bond (Ligand Donor) |
| C13 | CE | MET- 49 | 4.12 | 0 | Hydrophobic |
| C8 | CE | MET- 49 | 4.15 | 0 | Hydrophobic |
| C17 | CE2 | PHE- 52 | 4.49 | 0 | Hydrophobic |
| C17 | CG2 | THR- 80 | 3.88 | 0 | Hydrophobic |
| C16 | CB | SER- 83 | 4.48 | 0 | Hydrophobic |
| C22 | CG2 | ILE- 84 | 4.35 | 0 | Hydrophobic |
| C11 | CG1 | ILE- 84 | 3.76 | 0 | Hydrophobic |
| C22 | CG | PHE- 88 | 3.53 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 91 | 4.11 | 0 | Hydrophobic |
| C17 | CG1 | ILE- 154 | 4.37 | 0 | Hydrophobic |
| C17 | C4N | NAP- 602 | 3.27 | 0 | Hydrophobic |
