sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.710 Å
X-ray
2002-07-19
| Name: | Dihydrofolate reductase |
|---|---|
| ID: | DYR_CANAX |
| AC: | P22906 |
| Organism: | Candida albicans |
| Reign: | Eukaryota |
| TaxID: | 5476 |
| EC Number: | 1.5.1.3 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 12.521 |
|---|---|
| Number of residues: | 25 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.324 | 671.625 |
| % Hydrophobic | % Polar |
|---|---|
| 58.79 | 41.21 |
| According to VolSite | |
| HET Code: | CLZ |
|---|---|
| Formula: | C8H8ClN5O2 |
| Molecular weight: | 241.634 g/mol |
| DrugBank ID: | DB01929 |
| Buried Surface Area: | 64.65 % |
| Polar Surface area: | 137.97 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 3 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 8.88821 | 35.9206 | 18.8376 |
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 |
| N5 | O | ILE- 9 | 3.1 | 162.05 | H-Bond (Ligand Donor) |
| N6 | O | VAL- 10 | 3.46 | 120.99 | H-Bond (Ligand Donor) |
| C12 | CE | MET- 25 | 3.41 | 0 | Hydrophobic |
| N4 | OE2 | GLU- 32 | 3.36 | 130.58 | H-Bond (Ligand Donor) |
| N4 | OE1 | GLU- 32 | 2.63 | 167.21 | H-Bond (Ligand Donor) |
| N6 | OE2 | GLU- 32 | 2.76 | 169.67 | H-Bond (Ligand Donor) |
| C11 | CG1 | ILE- 33 | 4.35 | 0 | Hydrophobic |
| C9 | CB | PHE- 36 | 4.48 | 0 | Hydrophobic |
| C11 | CB | PHE- 36 | 4.05 | 0 | Hydrophobic |
| CL | CZ | PHE- 36 | 3.81 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 36 | 3.95 | 0 | Aromatic Face/Face |
| N5 | O | ILE- 112 | 2.99 | 129.06 | H-Bond (Ligand Donor) |
| CL | CB | ILE- 112 | 4.13 | 0 | Hydrophobic |
| CL | C4N | NDP- 195 | 3.71 | 0 | Hydrophobic |
