sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.280 Å
X-ray
2015-02-12
| Name: | Bifunctional epoxide hydrolase 2 |
|---|---|
| ID: | HYES_HUMAN |
| AC: | P34913 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | 3.1.3.76 |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 31.106 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.538 | 698.625 |
| % Hydrophobic | % Polar |
|---|---|
| 61.35 | 38.65 |
| According to VolSite | |
| HET Code: | BSU |
|---|---|
| Formula: | C13H12N2O |
| Molecular weight: | 212.247 g/mol |
| DrugBank ID: | DB07496 |
| Buried Surface Area: | 63.67 % |
| Polar Surface area: | 41.13 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 2 |
| Rings: | 2 |
| Aromatic rings: | 2 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 2 |
| X | Y | Z |
|---|---|---|
| -16.5249 | -10.9489 | 16.0235 |
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 |
| C1 | CD1 | PHE- 267 | 3.89 | 0 | Hydrophobic |
| N7 | OD1 | ASP- 335 | 2.83 | 132.01 | H-Bond (Ligand Donor) |
| N9 | OD1 | ASP- 335 | 2.66 | 136.44 | H-Bond (Ligand Donor) |
| C15 | CD2 | TRP- 336 | 3.73 | 0 | Hydrophobic |
| C14 | CE | MET- 339 | 3.65 | 0 | Hydrophobic |
| O11 | OH | TYR- 383 | 2.66 | 156.15 | H-Bond (Protein Donor) |
| C4 | CZ | TYR- 383 | 3.79 | 0 | Hydrophobic |
| C2 | CD2 | LEU- 408 | 3.89 | 0 | Hydrophobic |
| C3 | SD | MET- 419 | 3.69 | 0 | Hydrophobic |
| O11 | OH | TYR- 466 | 2.54 | 146.95 | H-Bond (Protein Donor) |
| C4 | CG2 | VAL- 498 | 4.01 | 0 | Hydrophobic |
| C12 | CD2 | LEU- 499 | 4.19 | 0 | Hydrophobic |
| C1 | CH2 | TRP- 525 | 3.97 | 0 | Hydrophobic |
