sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.000 Å
X-ray
2013-03-08
| Name: | Formate--tetrahydrofolate ligase |
|---|---|
| ID: | FTHS_MOOTA |
| AC: | Q2RM91 |
| Organism: | Moorella thermoacetica |
| Reign: | Bacteria |
| TaxID: | 264732 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 33.369 |
|---|---|
| Number of residues: | 20 |
| Including | |
| Standard Amino Acids: | 20 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.417 | 371.250 |
| % Hydrophobic | % Polar |
|---|---|
| 50.91 | 49.09 |
| According to VolSite | |
| HET Code: | FOL |
|---|---|
| Formula: | C19H17N7O6 |
| Molecular weight: | 439.382 g/mol |
| DrugBank ID: | DB00158 |
| Buried Surface Area: | 36.29 % |
| Polar Surface area: | 214.64 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 12 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 2 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 9 |
| X | Y | Z |
|---|---|---|
| 5.92234 | -84.7839 | 33.8437 |
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 |
| C12 | CB | ALA- 383 | 3.57 | 0 | Hydrophobic |
| C14 | CB | ALA- 383 | 4.17 | 0 | Hydrophobic |
| C9 | CG | PRO- 385 | 3.76 | 0 | Hydrophobic |
| C14 | CG | PRO- 385 | 4.48 | 0 | Hydrophobic |
| CG | CD1 | LEU- 392 | 3.72 | 0 | Hydrophobic |
| OE2 | OH | TYR- 396 | 3.24 | 152.97 | H-Bond (Protein Donor) |
| CG | CD2 | LEU- 408 | 3.57 | 0 | Hydrophobic |
