sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2011-01-24
| Name: | Bifunctional dihydrofolate reductase-thymidylate synthase |
|---|---|
| ID: | DRTS_TRYBB |
| AC: | Q27783 |
| Organism: | Trypanosoma brucei brucei |
| Reign: | Eukaryota |
| TaxID: | 5702 |
| EC Number: | 1.5.1.3 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 23.568 |
|---|---|
| Number of residues: | 30 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.400 | 745.875 |
| % Hydrophobic | % Polar |
|---|---|
| 62.44 | 37.56 |
| According to VolSite | |
| HET Code: | CP6 |
|---|---|
| Formula: | C12H13ClN4 |
| Molecular weight: | 248.711 g/mol |
| DrugBank ID: | DB00205 |
| Buried Surface Area: | 71.02 % |
| Polar Surface area: | 77.81 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -19.2588 | 23.2413 | 8.26441 |
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 |
| N13 | O | VAL- 32 | 2.93 | 165.54 | H-Bond (Ligand Donor) |
| N14 | O | VAL- 33 | 3.16 | 127.42 | H-Bond (Ligand Donor) |
| C15 | CD1 | ILE- 47 | 3.97 | 0 | Hydrophobic |
| C8 | CD1 | ILE- 47 | 3.49 | 0 | Hydrophobic |
| N6 | OD1 | ASP- 54 | 2.58 | 162.35 | H-Bond (Ligand Donor) |
| N6 | OD2 | ASP- 54 | 3.46 | 135.01 | H-Bond (Ligand Donor) |
| N14 | OD2 | ASP- 54 | 2.88 | 169.26 | H-Bond (Ligand Donor) |
| C16 | CG | MET- 55 | 3.98 | 0 | Hydrophobic |
| C16 | CB | PHE- 58 | 3.81 | 0 | Hydrophobic |
| C12 | CZ | PHE- 58 | 3.38 | 0 | Hydrophobic |
| CL1 | CG2 | THR- 86 | 3.44 | 0 | Hydrophobic |
| C10 | CG2 | THR- 86 | 3.86 | 0 | Hydrophobic |
| CL1 | CG | LEU- 90 | 3.42 | 0 | Hydrophobic |
| N13 | O | ILE- 160 | 3.06 | 126.34 | H-Bond (Ligand Donor) |
| C11 | CD1 | ILE- 160 | 4.06 | 0 | Hydrophobic |
| N14 | OG1 | THR- 184 | 3.37 | 124.86 | H-Bond (Ligand Donor) |
