sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
3.050 Å
X-ray
2010-11-30
| Name: | Beta-1 adrenergic receptor |
|---|---|
| ID: | ADRB1_MELGA |
| AC: | P07700 |
| Organism: | Meleagris gallopavo |
| Reign: | Eukaryota |
| TaxID: | 9103 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 0.000 |
|---|---|
| Number of residues: | 24 |
| Including | |
| Standard Amino Acids: | 24 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.100 | 1039.500 |
| % Hydrophobic | % Polar |
|---|---|
| 48.70 | 51.30 |
| According to VolSite | |
| HET Code: | 68H |
|---|---|
| Formula: | C13H22NO3 |
| Molecular weight: | 240.319 g/mol |
| DrugBank ID: | DB13139 |
| Buried Surface Area: | 62.9 % |
| Polar Surface area: | 77.3 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 3 |
| H-Bond Donors: | 4 |
| Rings: | 1 |
| Aromatic rings: | 1 |
| Anionic atoms: | 0 |
| Cationic atoms: | 1 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -23.4546 | -13.4432 | 25.58 |
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 |
| C7 | CH2 | TRP- 117 | 4.27 | 0 | Hydrophobic |
| C5 | CH2 | TRP- 117 | 3.89 | 0 | Hydrophobic |
| C7 | CG2 | THR- 118 | 4.31 | 0 | Hydrophobic |
| O3 | OD2 | ASP- 121 | 2.91 | 165.26 | H-Bond (Ligand Donor) |
| N1 | OD2 | ASP- 121 | 3.03 | 0 | Ionic (Ligand Cationic) |
| C10 | CG2 | VAL- 122 | 3.9 | 0 | Hydrophobic |
| C9 | CG2 | VAL- 125 | 4.13 | 0 | Hydrophobic |
| C7 | CD2 | PHE- 201 | 4.09 | 0 | Hydrophobic |
| C6 | CD2 | PHE- 201 | 3.89 | 0 | Hydrophobic |
| C2 | CB | SER- 211 | 3.81 | 0 | Hydrophobic |
| O1 | OG | SER- 211 | 3.37 | 148.03 | H-Bond (Ligand Donor) |
| C1 | CZ | PHE- 306 | 3.57 | 0 | Hydrophobic |
| C2 | CE1 | PHE- 307 | 4.17 | 0 | Hydrophobic |
| C10 | CZ | PHE- 307 | 3.43 | 0 | Hydrophobic |
| O2 | ND2 | ASN- 310 | 3.16 | 128.02 | H-Bond (Protein Donor) |
| O3 | ND2 | ASN- 329 | 3.14 | 163.99 | H-Bond (Protein Donor) |
| C5 | CZ | TYR- 333 | 4.35 | 0 | Hydrophobic |
