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
2012-04-10
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 39.176 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.264 | 786.375 |
| % Hydrophobic | % Polar |
|---|---|
| 53.22 | 46.78 |
| According to VolSite | |
| HET Code: | 34S |
|---|---|
| Formula: | C30H28N6O3 |
| Molecular weight: | 520.582 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.4 % |
| Polar Surface area: | 128.95 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| H-Bond Donors: | 2 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 20.8242 | -29.5878 | -2.06082 |
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 |
| N01 | O | MET- 6 | 2.67 | 173.82 | H-Bond (Ligand Donor) |
| C12 | CD1 | LEU- 21 | 3.7 | 0 | Hydrophobic |
| C09 | CG | LEU- 21 | 3.46 | 0 | Hydrophobic |
| C06 | CD2 | LEU- 21 | 3.88 | 0 | Hydrophobic |
| C05 | CD1 | LEU- 21 | 4.49 | 0 | Hydrophobic |
| C07 | CD1 | LEU- 21 | 3.6 | 0 | Hydrophobic |
| N33 | OE1 | GLU- 28 | 3.2 | 150.12 | H-Bond (Ligand Donor) |
| N35 | OE2 | GLU- 28 | 2.66 | 144.25 | H-Bond (Ligand Donor) |
| N35 | OE1 | GLU- 28 | 3.31 | 141.7 | H-Bond (Ligand Donor) |
| C19 | CB | LEU- 29 | 4.45 | 0 | Hydrophobic |
| C12 | CD1 | LEU- 29 | 4.4 | 0 | Hydrophobic |
| C29 | CD1 | LEU- 29 | 3.88 | 0 | Hydrophobic |
| C13 | CD2 | LEU- 29 | 3.85 | 0 | Hydrophobic |
| C26 | CB | LEU- 29 | 3.9 | 0 | Hydrophobic |
| C19 | CG1 | VAL- 32 | 4.13 | 0 | Hydrophobic |
| C25 | CD | LYS- 33 | 4.47 | 0 | Hydrophobic |
| C40 | CB | LYS- 33 | 3.92 | 0 | Hydrophobic |
| C38 | CG | LYS- 33 | 3.87 | 0 | Hydrophobic |
| C09 | CB | ALA- 50 | 4.25 | 0 | Hydrophobic |
| C13 | CD1 | ILE- 51 | 3.79 | 0 | Hydrophobic |
| C10 | CG1 | ILE- 51 | 3.7 | 0 | Hydrophobic |
| C19 | CD2 | LEU- 55 | 4.41 | 0 | Hydrophobic |
| C40 | CD1 | LEU- 55 | 3.21 | 0 | Hydrophobic |
| C37 | CB | LEU- 55 | 3.36 | 0 | Hydrophobic |
| C37 | CG | PRO- 56 | 4.05 | 0 | Hydrophobic |
| C38 | CD | ARG- 58 | 4.38 | 0 | Hydrophobic |
| C04 | CE2 | PHE- 96 | 3.8 | 0 | Hydrophobic |
| C31 | CZ | PHE- 96 | 3.23 | 0 | Hydrophobic |
| N01 | O | PHE- 96 | 2.86 | 133.94 | H-Bond (Ligand Donor) |
