sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.400 Å
X-ray
2008-12-18
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 4.620 | 4.620 | 4.620 | 0.000 | 4.620 | 1 |
| 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: | 29.537 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.137 | 725.625 |
| % Hydrophobic | % Polar |
|---|---|
| 53.49 | 46.51 |
| According to VolSite | |
| HET Code: | TOP |
|---|---|
| Formula: | C14H18N4O3 |
| Molecular weight: | 290.318 g/mol |
| DrugBank ID: | DB00440 |
| Buried Surface Area: | 66.07 % |
| Polar Surface area: | 105.51 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 7 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 54.9687 | 8.17614 | 2.76405 |
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 | MET- 6 | 2.77 | 155.42 | H-Bond (Ligand Donor) |
| C14 | CA | ASN- 20 | 4.23 | 0 | Hydrophobic |
| C9 | CD1 | LEU- 21 | 4.31 | 0 | Hydrophobic |
| C10 | CD2 | LEU- 21 | 3.89 | 0 | Hydrophobic |
| C11 | CD1 | LEU- 21 | 3.29 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 21 | 3.51 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 21 | 3.51 | 0 | Hydrophobic |
| N2 | OE1 | GLU- 28 | 3.02 | 165.29 | H-Bond (Ligand Donor) |
| N4 | OE2 | GLU- 28 | 2.96 | 166.98 | H-Bond (Ligand Donor) |
| N4 | OE1 | GLU- 28 | 3.49 | 137.08 | H-Bond (Ligand Donor) |
| C17 | CD1 | LEU- 29 | 4.25 | 0 | Hydrophobic |
| C20 | CD2 | LEU- 29 | 3.46 | 0 | Hydrophobic |
| C18 | CD2 | LEU- 29 | 4.11 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 32 | 3.88 | 0 | Hydrophobic |
| C14 | CB | ALA- 50 | 4.1 | 0 | Hydrophobic |
| C14 | CG1 | ILE- 51 | 4.36 | 0 | Hydrophobic |
| C15 | CG1 | ILE- 51 | 3.63 | 0 | Hydrophobic |
| C20 | CD1 | LEU- 55 | 4.4 | 0 | Hydrophobic |
| C9 | CE2 | PHE- 96 | 4.39 | 0 | Hydrophobic |
| C20 | CE2 | PHE- 96 | 4 | 0 | Hydrophobic |
