sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.250 Å
X-ray
2011-06-02
| Name: | Dihydrofolate reductase |
|---|---|
| ID: | Q81R22_BACAN |
| AC: | Q81R22 |
| Organism: | Bacillus anthracis |
| Reign: | Bacteria |
| TaxID: | 1392 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| B | 100 % |
| B-Factor: | 25.733 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.927 | 499.500 |
| % Hydrophobic | % Polar |
|---|---|
| 62.84 | 37.16 |
| According to VolSite | |
| HET Code: | 9DR |
|---|---|
| Formula: | C21H21N5O |
| Molecular weight: | 359.424 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 67.38 % |
| Polar Surface area: | 99.94 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 6 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 10.316 | -10.6751 | 6.16219 |
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 |
| NAD | O | MET- 6 | 2.83 | 156.86 | H-Bond (Ligand Donor) |
| CAK | CG | LEU- 21 | 3.95 | 0 | Hydrophobic |
| CAW | CD1 | LEU- 21 | 4.31 | 0 | Hydrophobic |
| CAN | CD1 | LEU- 21 | 3.86 | 0 | Hydrophobic |
| CAU | CD1 | LEU- 21 | 4.07 | 0 | Hydrophobic |
| CAE | CD2 | LEU- 21 | 4 | 0 | Hydrophobic |
| N3 | OE1 | GLU- 28 | 2.97 | 172.82 | H-Bond (Ligand Donor) |
| NAC | OE2 | GLU- 28 | 2.95 | 177.35 | H-Bond (Ligand Donor) |
| CAA | CD1 | LEU- 29 | 3.61 | 0 | Hydrophobic |
| CAJ | CD1 | LEU- 29 | 3.96 | 0 | Hydrophobic |
| CAA | CG2 | VAL- 32 | 4.39 | 0 | Hydrophobic |
| CAB | CB | ALA- 50 | 3.67 | 0 | Hydrophobic |
| CAY | CG1 | ILE- 51 | 3.72 | 0 | Hydrophobic |
| CAU | CG1 | ILE- 51 | 3.74 | 0 | Hydrophobic |
| CAJ | CD1 | LEU- 55 | 4.03 | 0 | Hydrophobic |
| NAD | O | PHE- 96 | 3.19 | 126.84 | H-Bond (Ligand Donor) |
| CAE | CE2 | PHE- 96 | 4.25 | 0 | Hydrophobic |
| CAF | CZ | PHE- 96 | 4.16 | 0 | Hydrophobic |
| CAO | C5N | NAP- 207 | 3.68 | 0 | Hydrophobic |
| CAE | C4N | NAP- 207 | 3.28 | 0 | Hydrophobic |
