sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.850 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: | 34.943 |
|---|---|
| Number of residues: | 23 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.226 | 1049.625 |
| % Hydrophobic | % Polar |
|---|---|
| 57.56 | 42.44 |
| According to VolSite | |
| HET Code: | 5FW |
|---|---|
| Formula: | C11H18NO3 |
| Molecular weight: | 212.266 g/mol |
| DrugBank ID: | - |
| Buried Surface Area: | 62.18 % |
| 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: | 4 |
| X | Y | Z |
|---|---|---|
| -22.9245 | -12.9141 | 25.3915 |
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 |
| CAI | CH2 | TRP- 117 | 3.96 | 0 | Hydrophobic |
| CAJ | CH2 | TRP- 117 | 4.11 | 0 | Hydrophobic |
| CAJ | CG2 | THR- 118 | 4.35 | 0 | Hydrophobic |
| NAD | OD2 | ASP- 121 | 2.69 | 164.21 | H-Bond (Ligand Donor) |
| OAA | OD2 | ASP- 121 | 3.1 | 134.9 | H-Bond (Ligand Donor) |
| OAA | OD1 | ASP- 121 | 2.57 | 137.42 | H-Bond (Ligand Donor) |
| NAD | OD2 | ASP- 121 | 2.69 | 0 | Ionic (Ligand Cationic) |
| CAN | CG2 | VAL- 122 | 3.95 | 0 | Hydrophobic |
| CAL | CG2 | VAL- 125 | 3.94 | 0 | Hydrophobic |
| CAJ | CB | PHE- 201 | 3.95 | 0 | Hydrophobic |
| OAC | OG | SER- 211 | 3.16 | 167.3 | H-Bond (Ligand Donor) |
| OAB | OG | SER- 211 | 3.25 | 169.97 | H-Bond (Ligand Donor) |
| OAC | OG | SER- 215 | 3.34 | 143.58 | H-Bond (Protein Donor) |
| CAE | CZ | PHE- 306 | 3.67 | 0 | Hydrophobic |
| NAD | OD1 | ASN- 329 | 2.9 | 162.11 | H-Bond (Ligand Donor) |
| OAA | ND2 | ASN- 329 | 3.41 | 170.46 | H-Bond (Protein Donor) |
