sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.600 Å
X-ray
2001-06-04
| Name: | Pentaerythritol tetranitrate reductase |
|---|---|
| ID: | P71278_ENTCL |
| AC: | P71278 |
| Organism: | Enterobacter cloacae |
| Reign: | Bacteria |
| TaxID: | 550 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 11.272 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 21 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 2 |
| Cofactors: | FMN |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.758 | 516.375 |
| % Hydrophobic | % Polar |
|---|---|
| 43.14 | 56.86 |
| According to VolSite | |
| HET Code: | STR |
|---|---|
| Formula: | C21H30O2 |
| Molecular weight: | 314.462 g/mol |
| DrugBank ID: | DB00396 |
| Buried Surface Area: | 55.73 % |
| Polar Surface area: | 34.14 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 1 |
| X | Y | Z |
|---|---|---|
| 22.0006 | 12.4673 | 18.2492 |
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 |
| C6 | CB | THR- 26 | 3.44 | 0 | Hydrophobic |
| C7 | CG2 | THR- 26 | 4.24 | 0 | Hydrophobic |
| C7 | CE2 | TYR- 68 | 3.7 | 0 | Hydrophobic |
| C15 | CE2 | TYR- 68 | 3.9 | 0 | Hydrophobic |
| C16 | CB | SER- 132 | 4.35 | 0 | Hydrophobic |
| O3 | NE2 | HIS- 181 | 3.02 | 157.02 | H-Bond (Protein Donor) |
| C2 | CB | HIS- 184 | 4.01 | 0 | Hydrophobic |
| O3 | ND1 | HIS- 184 | 2.76 | 163.88 | H-Bond (Protein Donor) |
| C19 | CD1 | LEU- 275 | 3.85 | 0 | Hydrophobic |
| C18 | CE2 | TYR- 351 | 3.72 | 0 | Hydrophobic |
| C7 | CE1 | TYR- 351 | 4.06 | 0 | Hydrophobic |
| C8 | CZ | TYR- 351 | 3.88 | 0 | Hydrophobic |
| C2 | C1' | FMN- 401 | 4.46 | 0 | Hydrophobic |
| C6 | C6 | FMN- 401 | 4.04 | 0 | Hydrophobic |
| C19 | C9A | FMN- 401 | 3.48 | 0 | Hydrophobic |
