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
2009-09-17
| 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 |
|---|---|
| A | 100 % |
| B-Factor: | 34.751 |
|---|---|
| Number of residues: | 28 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 0 |
| Cofactors: | NDP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.557 | 583.875 |
| % Hydrophobic | % Polar |
|---|---|
| 63.58 | 36.42 |
| According to VolSite | |
| HET Code: | TOP |
|---|---|
| Formula: | C14H18N4O3 |
| Molecular weight: | 290.318 g/mol |
| DrugBank ID: | DB00440 |
| Buried Surface Area: | 55.82 % |
| 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 |
|---|---|---|
| 44.9908 | -24.1064 | -4.93781 |
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 | 2.76 | 159.38 | H-Bond (Ligand Donor) |
| N4 | O | VAL- 7 | 3.36 | 124.9 | H-Bond (Ligand Donor) |
| C20 | CD2 | LEU- 21 | 4.33 | 0 | Hydrophobic |
| C21 | CD2 | LEU- 21 | 4.04 | 0 | Hydrophobic |
| N2 | OE1 | GLU- 28 | 2.9 | 163.98 | H-Bond (Ligand Donor) |
| N4 | OE2 | GLU- 28 | 2.81 | 164.51 | H-Bond (Ligand Donor) |
| N4 | OE1 | GLU- 28 | 3.33 | 136.55 | H-Bond (Ligand Donor) |
| C17 | CD1 | LEU- 29 | 3.8 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 29 | 3.97 | 0 | Hydrophobic |
| C14 | CG1 | VAL- 32 | 4.11 | 0 | Hydrophobic |
| C10 | CD1 | ILE- 51 | 4.36 | 0 | Hydrophobic |
| C20 | CG1 | ILE- 51 | 3.78 | 0 | Hydrophobic |
| C18 | CG1 | ILE- 51 | 3.72 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 55 | 3.72 | 0 | Hydrophobic |
| N7 | O | ILE- 96 | 2.69 | 130.56 | H-Bond (Ligand Donor) |
| N7 | OH | TYR- 102 | 3.28 | 121.19 | H-Bond (Ligand Donor) |
| C9 | C4N | NDP- 207 | 3.39 | 0 | Hydrophobic |
