sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.600 Å
X-ray
2011-11-12
| Name: | Bifunctional dihydrofolate reductase-thymidylate synthase |
|---|---|
| ID: | A7UD81_PLAFA |
| AC: | A7UD81 |
| Organism: | Plasmodium falciparum |
| Reign: | Eukaryota |
| TaxID: | 5833 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 73.163 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.328 | 681.750 |
| % Hydrophobic | % Polar |
|---|---|
| 53.47 | 46.53 |
| According to VolSite | |
| HET Code: | 1CY |
|---|---|
| Formula: | C11H16ClN5 |
| Molecular weight: | 253.731 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 73.41 % |
| Polar Surface area: | 83.22 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 0 |
| H-Bond Donors: | 4 |
| Rings: | 2 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 2 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 28.8861 | -28.7141 | 7.44018 |
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 |
| N8 | O | ILE- 14 | 3.07 | 155.18 | H-Bond (Ligand Donor) |
| C9 | CB | ALA- 16 | 4.11 | 0 | Hydrophobic |
| C9 | CD2 | LEU- 46 | 3.86 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 46 | 4.47 | 0 | Hydrophobic |
| C9 | CZ2 | TRP- 48 | 4.49 | 0 | Hydrophobic |
| N1 | OD1 | ASP- 54 | 2.62 | 175.71 | H-Bond (Protein Donor) |
| N7 | OD2 | ASP- 54 | 3.11 | 159.11 | H-Bond (Ligand Donor) |
| C9 | CE | MET- 55 | 4.43 | 0 | Hydrophobic |
| C10 | CE | MET- 55 | 3.91 | 0 | Hydrophobic |
| C10 | CB | PHE- 58 | 3.78 | 0 | Hydrophobic |
| C16 | CZ | PHE- 58 | 3.45 | 0 | Hydrophobic |
| CL17 | CB | SER- 108 | 3.87 | 0 | Hydrophobic |
| CL17 | CG1 | ILE- 112 | 3.43 | 0 | Hydrophobic |
| N8 | O | ILE- 164 | 3.05 | 131.86 | H-Bond (Ligand Donor) |
| C15 | CD1 | ILE- 164 | 4.34 | 0 | Hydrophobic |
