sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.250 Å
X-ray
2011-06-02
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 6.480 | 6.480 | 6.480 | 0.000 | 6.480 | 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: | 23.890 |
|---|---|
| Number of residues: | 32 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | NAP |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.129 | 536.625 |
| % Hydrophobic | % Polar |
|---|---|
| 63.52 | 36.48 |
| According to VolSite | |
| HET Code: | 7DR |
|---|---|
| Formula: | C22H22N4O |
| Molecular weight: | 358.436 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 65.12 % |
| Polar Surface area: | 87.05 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 2 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 45.2405 | 25.253 | 4.82574 |
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 |
| NAD | O | MET- 6 | 2.92 | 153.31 | H-Bond (Ligand Donor) |
| CAO | CB | ALA- 8 | 4.43 | 0 | Hydrophobic |
| CAO | CD1 | LEU- 21 | 4.01 | 0 | Hydrophobic |
| CAE | CD2 | LEU- 21 | 4.15 | 0 | Hydrophobic |
| CAL | CD1 | LEU- 21 | 3.96 | 0 | Hydrophobic |
| N3 | OE2 | GLU- 28 | 3.46 | 129.02 | H-Bond (Ligand Donor) |
| N3 | OE1 | GLU- 28 | 2.81 | 162.4 | H-Bond (Ligand Donor) |
| NAC | OE2 | GLU- 28 | 2.69 | 165.1 | H-Bond (Ligand Donor) |
| CAA | CD1 | LEU- 29 | 3.55 | 0 | Hydrophobic |
| CAJ | CD1 | LEU- 29 | 3.74 | 0 | Hydrophobic |
| CAA | CG2 | VAL- 32 | 4.48 | 0 | Hydrophobic |
| CAB | CB | ALA- 50 | 3.93 | 0 | Hydrophobic |
| CAN | CG1 | ILE- 51 | 3.64 | 0 | Hydrophobic |
| CAW | CG1 | ILE- 51 | 3.62 | 0 | Hydrophobic |
| CAH | CD1 | LEU- 55 | 3.53 | 0 | Hydrophobic |
| CAG | CD2 | LEU- 55 | 3.82 | 0 | Hydrophobic |
| NAD | O | PHE- 96 | 3.38 | 125.66 | H-Bond (Ligand Donor) |
| CAF | CZ | PHE- 96 | 4.22 | 0 | Hydrophobic |
| CAE | CE2 | PHE- 96 | 4.28 | 0 | Hydrophobic |
| NAC | O | HOH- 167 | 3.24 | 126.32 | H-Bond (Ligand Donor) |
| CAE | C4N | NAP- 207 | 3.37 | 0 | Hydrophobic |
