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: | 5.010 | 5.010 | 5.010 | 0.000 | 5.010 | 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: | 17.272 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.505 | 560.250 |
| % Hydrophobic | % Polar |
|---|---|
| 70.48 | 29.52 |
| According to VolSite | |
| HET Code: | 5WB |
|---|---|
| Formula: | C18H22N4O4 |
| Molecular weight: | 358.392 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 59.96 % |
| Polar Surface area: | 114.74 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 8 |
| 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 |
|---|---|---|
| 10.0792 | 10.9721 | -2.96696 |
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 |
| N1G | O | MET- 6 | 2.8 | 152.52 | H-Bond (Ligand Donor) |
| C1D | CG | LEU- 21 | 3.46 | 0 | Hydrophobic |
| C1E | CD1 | LEU- 21 | 3.72 | 0 | Hydrophobic |
| C1K | CD1 | LEU- 21 | 4.47 | 0 | Hydrophobic |
| N1 | OE2 | GLU- 28 | 3.5 | 126.17 | H-Bond (Ligand Donor) |
| N1 | OE1 | GLU- 28 | 2.83 | 168.77 | H-Bond (Ligand Donor) |
| N1F | OE2 | GLU- 28 | 2.75 | 155.85 | H-Bond (Ligand Donor) |
| C1A | CG | LEU- 29 | 3.71 | 0 | Hydrophobic |
| C1E | CD1 | LEU- 29 | 3.74 | 0 | Hydrophobic |
| C1B | CG1 | ILE- 51 | 4.46 | 0 | Hydrophobic |
| C1C | CG2 | ILE- 51 | 3.88 | 0 | Hydrophobic |
| C1K | CG1 | ILE- 51 | 3.98 | 0 | Hydrophobic |
| C1Y | CG1 | ILE- 51 | 4.35 | 0 | Hydrophobic |
| C1U | CD1 | ILE- 51 | 4.03 | 0 | Hydrophobic |
| N1G | O | PHE- 96 | 3.16 | 127.95 | H-Bond (Ligand Donor) |
| C1Z | CE2 | PHE- 96 | 4.14 | 0 | Hydrophobic |
| C1I | CE2 | PHE- 96 | 3.86 | 0 | Hydrophobic |
| C1D | C5N | NDP- 207 | 3.58 | 0 | Hydrophobic |
| C1Z | C5N | NDP- 207 | 3.99 | 0 | Hydrophobic |
| C1H | C4N | NDP- 207 | 3.43 | 0 | Hydrophobic |
