sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.200 Å
X-ray
2016-05-05
| 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: | 30 |
| Including | |
| Standard Amino Acids: | 30 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.103 | 1090.125 |
| % Hydrophobic | % Polar |
|---|---|
| 47.68 | 52.32 |
| According to VolSite | |
| HET Code: | CAU |
|---|---|
| Formula: | C18H23N2O2 |
| Molecular weight: | 299.387 g/mol |
| DrugBank ID: | DB07543 |
| Buried Surface Area: | 68.72 % |
| 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 |
|---|---|---|
| 6.64668 | -33.9484 | -60.9333 |
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 | CZ3 | TRP- 1109 | 3.72 | 0 | Hydrophobic |
| C22 | CH2 | TRP- 1109 | 3.8 | 0 | Hydrophobic |
| C21 | CG2 | THR- 1110 | 3.98 | 0 | Hydrophobic |
| O17 | OD2 | ASP- 1113 | 3.23 | 125.1 | H-Bond (Ligand Donor) |
| O17 | OD1 | ASP- 1113 | 2.8 | 172.98 | H-Bond (Ligand Donor) |
| N19 | OD2 | ASP- 1113 | 3.13 | 134.02 | H-Bond (Ligand Donor) |
| N19 | OD2 | ASP- 1113 | 3.13 | 0 | Ionic (Ligand Cationic) |
| C21 | CB | ASP- 1113 | 4.41 | 0 | Hydrophobic |
| C13 | CG2 | VAL- 1114 | 4.09 | 0 | Hydrophobic |
| C10 | CG1 | VAL- 1114 | 3.56 | 0 | Hydrophobic |
| C15 | CG2 | VAL- 1117 | 4.47 | 0 | Hydrophobic |
| C12 | CB | VAL- 1117 | 4.14 | 0 | Hydrophobic |
| C11 | CG1 | VAL- 1117 | 4.33 | 0 | Hydrophobic |
| C1 | CG2 | THR- 1195 | 4.41 | 0 | Hydrophobic |
| C1 | CB | ALA- 1200 | 4.3 | 0 | Hydrophobic |
| N7 | OG | SER- 1203 | 3.29 | 125.81 | H-Bond (Ligand Donor) |
| C3 | CB | SER- 1203 | 4.41 | 0 | Hydrophobic |
| C10 | CB | SER- 1207 | 3.81 | 0 | Hydrophobic |
| C16 | CZ3 | TRP- 1286 | 4.19 | 0 | Hydrophobic |
| C16 | CZ | PHE- 1289 | 3.71 | 0 | Hydrophobic |
| C15 | CE2 | PHE- 1289 | 3.88 | 0 | Hydrophobic |
| O17 | ND2 | ASN- 1312 | 2.86 | 157.27 | H-Bond (Protein Donor) |
| N19 | OD1 | ASN- 1312 | 2.72 | 170.62 | H-Bond (Ligand Donor) |
