sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
1997-07-02
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.660 | 9.660 | 9.660 | 0.000 | 9.660 | 1 |
| 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: | 13.203 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 25 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.401 | 614.250 |
| % Hydrophobic | % Polar |
|---|---|
| 61.54 | 38.46 |
| According to VolSite | |
| HET Code: | GW3 |
|---|---|
| Formula: | C15H19N5 |
| Molecular weight: | 269.345 g/mol |
| DrugBank ID: | DB07862 |
| Buried Surface Area: | 62.19 % |
| Polar Surface area: | 82.75 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 10.2688 | 36.4374 | 18.9655 |
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 |
| N7 | O | ILE- 9 | 2.97 | 171.76 | H-Bond (Ligand Donor) |
| C9 | CE | MET- 25 | 3.41 | 0 | Hydrophobic |
| C30 | CE | MET- 25 | 4.23 | 0 | Hydrophobic |
| N6 | OE2 | GLU- 32 | 3.46 | 129.3 | H-Bond (Ligand Donor) |
| N6 | OE1 | GLU- 32 | 2.64 | 165.86 | H-Bond (Ligand Donor) |
| N19 | OE2 | GLU- 32 | 2.78 | 172.78 | H-Bond (Ligand Donor) |
| C8 | CG1 | ILE- 33 | 4.37 | 0 | Hydrophobic |
| C8 | CB | PHE- 36 | 4.13 | 0 | Hydrophobic |
| C37 | CE2 | PHE- 36 | 3.63 | 0 | Hydrophobic |
| DuAr | DuAr | PHE- 36 | 3.97 | 0 | Aromatic Face/Face |
| C30 | CG2 | THR- 58 | 4.18 | 0 | Hydrophobic |
| C27 | CG1 | ILE- 62 | 4.24 | 0 | Hydrophobic |
| C34 | CG1 | ILE- 62 | 4.45 | 0 | Hydrophobic |
| C37 | CD2 | LEU- 69 | 4.4 | 0 | Hydrophobic |
| N7 | O | ILE- 112 | 3.07 | 136.4 | H-Bond (Ligand Donor) |
