sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.990 Å
X-ray
2012-07-27
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.940 | 9.940 | 9.940 | 0.000 | 9.940 | 1 |
| 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: | 26 |
| Including | |
| Standard Amino Acids: | 26 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.013 | 1512.000 |
| % Hydrophobic | % Polar |
|---|---|
| 45.76 | 54.24 |
| According to VolSite | |
| HET Code: | CAU |
|---|---|
| Formula: | C18H23N2O2 |
| Molecular weight: | 299.387 g/mol |
| DrugBank ID: | DB07543 |
| Buried Surface Area: | 71.2 % |
| Polar Surface area: | 61.86 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 3 |
| Rings: | 3 |
| Aromatic rings: | 3 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 6 |
| X | Y | Z |
|---|---|---|
| 14.1514 | 15.8163 | 47.6774 |
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 |
| C21 | CH2 | TRP- 109 | 3.81 | 0 | Hydrophobic |
| C22 | CH2 | TRP- 109 | 4.17 | 0 | Hydrophobic |
| C21 | CG2 | THR- 110 | 4.1 | 0 | Hydrophobic |
| O17 | OD1 | ASP- 113 | 3.28 | 155.9 | H-Bond (Ligand Donor) |
| N19 | OD2 | ASP- 113 | 2.68 | 0 | Ionic (Ligand Cationic) |
| N19 | OD1 | ASP- 113 | 3.64 | 0 | Ionic (Ligand Cationic) |
| C21 | CB | ASP- 113 | 4.4 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 114 | 3.89 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 114 | 3.55 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 117 | 3.99 | 0 | Hydrophobic |
| C12 | CB | VAL- 117 | 3.68 | 0 | Hydrophobic |
| C6 | CE2 | PHE- 193 | 3.33 | 0 | Hydrophobic |
| C1 | CG2 | THR- 195 | 4.33 | 0 | Hydrophobic |
| C2 | CB | SER- 204 | 4.41 | 0 | Hydrophobic |
| C10 | CB | SER- 207 | 3.5 | 0 | Hydrophobic |
| C16 | CZ3 | TRP- 258 | 3.83 | 0 | Hydrophobic |
| C16 | CZ | PHE- 261 | 3.51 | 0 | Hydrophobic |
| C15 | CE2 | PHE- 261 | 3.92 | 0 | Hydrophobic |
| C15 | CZ | PHE- 262 | 4.43 | 0 | Hydrophobic |
| C8 | CE2 | PHE- 262 | 3.34 | 0 | Hydrophobic |
| O17 | ND2 | ASN- 284 | 2.78 | 148.44 | H-Bond (Protein Donor) |
| N19 | OH | TYR- 288 | 3.22 | 146.61 | H-Bond (Ligand Donor) |
| C22 | CZ | TYR- 288 | 4.34 | 0 | Hydrophobic |
