sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.590 Å
X-ray
2011-11-18
| Name: | Major pollen allergen Bet v 1-A |
|---|---|
| ID: | BEV1A_BETPN |
| AC: | P15494 |
| Organism: | Betula pendula |
| Reign: | Eukaryota |
| TaxID: | 3505 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 22.096 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 27 |
| Non Standard Amino Acids: | 1 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.458 | 1063.125 |
| % Hydrophobic | % Polar |
|---|---|
| 58.73 | 41.27 |
| According to VolSite | |
| HET Code: | 2AN |
|---|---|
| Formula: | C16H12NO3S |
| Molecular weight: | 298.336 g/mol |
| DrugBank ID: | DB04474 |
| Buried Surface Area: | 66.88 % |
| 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 |
|---|---|---|
| 4.94752 | 3.61862 | 10.173 |
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 | 4.07 | 0 | Hydrophobic |
| C2 | CG2 | THR- 7 | 3.94 | 0 | Hydrophobic |
| C16 | CG2 | THR- 7 | 3.36 | 0 | Hydrophobic |
| C4 | CG2 | THR- 9 | 4.15 | 0 | Hydrophobic |
| C7 | CZ | PHE- 22 | 3.5 | 0 | Hydrophobic |
| O1 | OH | TYR- 83 | 2.59 | 178.57 | H-Bond (Protein Donor) |
| C8 | CD1 | ILE- 102 | 3.82 | 0 | Hydrophobic |
| C1 | CG2 | ILE- 116 | 4.25 | 0 | Hydrophobic |
| C9 | CG2 | ILE- 116 | 4.31 | 0 | Hydrophobic |
| C10 | CG1 | ILE- 116 | 4.22 | 0 | Hydrophobic |
| C16 | CG2 | ILE- 116 | 3.35 | 0 | Hydrophobic |
| C5 | CD1 | ILE- 116 | 3.83 | 0 | Hydrophobic |
| O2 | ND2 | ASN- 118 | 2.71 | 134.91 | H-Bond (Protein Donor) |
| C13 | CB | ASN- 118 | 4.4 | 0 | Hydrophobic |
| C13 | CG1 | VAL- 133 | 3.65 | 0 | Hydrophobic |
| C12 | CB | SER- 136 | 3.67 | 0 | Hydrophobic |
| C2 | CB | LYS- 137 | 3.98 | 0 | Hydrophobic |
| C13 | CG | LYS- 137 | 3.31 | 0 | Hydrophobic |
| C3 | CG | GLU- 141 | 3.7 | 0 | Hydrophobic |
