sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.230 Å
X-ray
2011-11-21
| Name: | Major pollen allergen Bet v 1-J |
|---|---|
| ID: | BEV1J_BETPN |
| AC: | P43183 |
| Organism: | Betula pendula |
| Reign: | Eukaryota |
| TaxID: | 3505 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 15.791 |
|---|---|
| Number of residues: | 27 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.605 | 1073.250 |
| % Hydrophobic | % Polar |
|---|---|
| 62.58 | 37.42 |
| According to VolSite | |
| HET Code: | 2AN |
|---|---|
| Formula: | C16H12NO3S |
| Molecular weight: | 298.336 g/mol |
| DrugBank ID: | DB04474 |
| Buried Surface Area: | 65.85 % |
| Polar Surface area: | 77.61 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 4.61719 | 4.11843 | 9.98338 |
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 |
| C14 | CB | TYR- 5 | 3.97 | 0 | Hydrophobic |
| C2 | CG2 | THR- 7 | 3.61 | 0 | Hydrophobic |
| C16 | CG2 | THR- 7 | 3.35 | 0 | Hydrophobic |
| C4 | CB | ALA- 9 | 3.98 | 0 | Hydrophobic |
| C6 | CB | ALA- 9 | 4.34 | 0 | Hydrophobic |
| O1 | OH | TYR- 83 | 3.46 | 161.46 | H-Bond (Protein Donor) |
| C8 | CD1 | ILE- 102 | 4.23 | 0 | Hydrophobic |
| C16 | CG2 | ILE- 116 | 3.52 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 116 | 3.44 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 116 | 3.44 | 0 | Hydrophobic |
| O2 | ND2 | ASN- 118 | 3.37 | 168.35 | H-Bond (Protein Donor) |
| C14 | CB | ASN- 118 | 4.05 | 0 | Hydrophobic |
| C14 | CG2 | ILE- 133 | 3.75 | 0 | Hydrophobic |
| C12 | CB | SER- 136 | 3.58 | 0 | Hydrophobic |
| C3 | CB | LYS- 137 | 4.19 | 0 | Hydrophobic |
| C2 | CG | LYS- 137 | 3.57 | 0 | Hydrophobic |
| C12 | CG | LYS- 137 | 3.68 | 0 | Hydrophobic |
| C4 | CG | GLU- 141 | 3.79 | 0 | Hydrophobic |
| C6 | CD2 | LEU- 144 | 4.34 | 0 | Hydrophobic |
