sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.160 Å
X-ray
2010-07-14
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.000 | 9.130 | 9.100 | 0.120 | 9.300 | 3 |
| Name: | Beta-2 adrenergic receptor |
|---|---|
| ID: | ADRB2_HUMAN |
| AC: | P07550 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 29 |
| Including | |
| Standard Amino Acids: | 29 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.089 | 907.875 |
| % Hydrophobic | % Polar |
|---|---|
| 55.39 | 44.61 |
| According to VolSite | |
| HET Code: | JTZ |
|---|---|
| Formula: | C15H24NO2 |
| Molecular weight: | 250.357 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 69.97 % |
| Polar Surface area: | 46.07 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 8 |
| X | Y | Z |
|---|---|---|
| -2.12061 | 4.373 | -51.0292 |
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 | CZ3 | TRP- 109 | 4.1 | 0 | Hydrophobic |
| C3 | CH2 | TRP- 109 | 3.63 | 0 | Hydrophobic |
| C1 | CG2 | THR- 110 | 3.75 | 0 | Hydrophobic |
| N1 | OD2 | ASP- 113 | 2.94 | 143.81 | H-Bond (Ligand Donor) |
| O1 | OD2 | ASP- 113 | 2.65 | 169.98 | H-Bond (Ligand Donor) |
| N1 | OD2 | ASP- 113 | 2.94 | 0 | Ionic (Ligand Cationic) |
| C9 | CG1 | VAL- 114 | 3.58 | 0 | Hydrophobic |
| C8 | CG2 | VAL- 114 | 3.63 | 0 | Hydrophobic |
| C6 | CG2 | VAL- 117 | 3.73 | 0 | Hydrophobic |
| C8 | CB | VAL- 117 | 3.73 | 0 | Hydrophobic |
| C1 | CG | PHE- 193 | 4.33 | 0 | Hydrophobic |
| C10 | CB | SER- 207 | 3.51 | 0 | Hydrophobic |
| C6 | CZ3 | TRP- 286 | 4.23 | 0 | Hydrophobic |
| C5 | CZ | PHE- 289 | 4.04 | 0 | Hydrophobic |
| C6 | CE1 | PHE- 289 | 4.47 | 0 | Hydrophobic |
| C13 | CE1 | PHE- 289 | 3.97 | 0 | Hydrophobic |
| C13 | CE1 | PHE- 290 | 4.03 | 0 | Hydrophobic |
| N1 | OD1 | ASN- 312 | 2.73 | 156.5 | H-Bond (Ligand Donor) |
| O1 | ND2 | ASN- 312 | 3.09 | 150.43 | H-Bond (Protein Donor) |
