sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.570 Å
X-ray
2009-09-18
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.500 | 6.500 | 6.500 | 0.000 | 6.500 | 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 |
|---|---|
| A | 100 % |
| B-Factor: | 20.713 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 28 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.287 | 560.250 |
| % Hydrophobic | % Polar |
|---|---|
| 66.87 | 33.13 |
| According to VolSite | |
| HET Code: | EKB |
|---|---|
| Formula: | C18H22N4O3 |
| Molecular weight: | 342.392 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 61.23 % |
| 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: | 7 |
| X | Y | Z |
|---|---|---|
| 44.3763 | 25.4612 | 7.25836 |
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 |
| N1F | O | MET- 6 | 2.74 | 159.38 | H-Bond (Ligand Donor) |
| C1A | CB | ALA- 8 | 4.07 | 0 | Hydrophobic |
| C1D | CD2 | LEU- 21 | 4.48 | 0 | Hydrophobic |
| C1J | CD2 | LEU- 21 | 4.48 | 0 | Hydrophobic |
| C1A | CD2 | LEU- 21 | 3.79 | 0 | Hydrophobic |
| C1L | CD1 | LEU- 21 | 3.99 | 0 | Hydrophobic |
| C1I | CD2 | LEU- 21 | 3.68 | 0 | Hydrophobic |
| C1A | CE2 | TRP- 23 | 4.35 | 0 | Hydrophobic |
| N3 | OE1 | GLU- 28 | 2.84 | 168.9 | H-Bond (Ligand Donor) |
| N1E | OE2 | GLU- 28 | 2.72 | 167.88 | H-Bond (Ligand Donor) |
| C1K | CD1 | LEU- 29 | 4.24 | 0 | Hydrophobic |
| C1B | CB | ALA- 50 | 3.76 | 0 | Hydrophobic |
| C1L | CD1 | ILE- 51 | 4.2 | 0 | Hydrophobic |
| C1I | CG1 | ILE- 51 | 3.65 | 0 | Hydrophobic |
| C1C | CD2 | LEU- 55 | 3.8 | 0 | Hydrophobic |
| C1C | CZ | PHE- 96 | 4.12 | 0 | Hydrophobic |
| C1H | CZ | PHE- 96 | 3.83 | 0 | Hydrophobic |
| C1G | CE2 | PHE- 96 | 3.78 | 0 | Hydrophobic |
| N1F | O | PHE- 96 | 3.18 | 127.55 | H-Bond (Ligand Donor) |
| C1L | C5N | NDP- 207 | 3.68 | 0 | Hydrophobic |
| C1G | C4N | NDP- 207 | 3.34 | 0 | Hydrophobic |
