sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.800 Å
X-ray
2017-06-08
| Name: | Cannabinoid receptor 1 |
|---|---|
| ID: | CNR1_HUMAN |
| AC: | P21554 |
| 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: | 23 |
| Including | |
| Standard Amino Acids: | 23 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.259 | 273.375 |
| % Hydrophobic | % Polar |
|---|---|
| 49.38 | 50.62 |
| According to VolSite | |
| HET Code: | CLR |
|---|---|
| Formula: | C27H46O |
| Molecular weight: | 386.654 g/mol |
| DrugBank ID: | DB04540 |
| Buried Surface Area: | 0 % |
| Polar Surface area: | 20.23 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -52.0343 | -147.312 | 312.582 |
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 |
| O1 | O | HIS- 154 | 3.32 | 156.71 | H-Bond (Ligand Donor) |
| C3 | CB | SER- 158 | 3.85 | 0 | Hydrophobic |
| C12 | CG1 | VAL- 161 | 3.82 | 0 | Hydrophobic |
| C21 | CD1 | LEU- 165 | 3.89 | 0 | Hydrophobic |
| C23 | CD1 | LEU- 165 | 4.31 | 0 | Hydrophobic |
| C27 | CD1 | LEU- 165 | 3.8 | 0 | Hydrophobic |
| C26 | CB | ALA- 198 | 3.63 | 0 | Hydrophobic |
| C4 | CB | PHE- 237 | 4.13 | 0 | Hydrophobic |
| C7 | SG | CYS- 238 | 4.35 | 0 | Hydrophobic |
| C7 | CB | TRP- 241 | 3.98 | 0 | Hydrophobic |
| C9 | CE2 | TRP- 241 | 4.09 | 0 | Hydrophobic |
| C12 | CZ3 | TRP- 241 | 4.07 | 0 | Hydrophobic |
| C15 | CB | TRP- 241 | 4.33 | 0 | Hydrophobic |
| C23 | CZ3 | TRP- 241 | 4.39 | 0 | Hydrophobic |
| C14 | CD2 | TRP- 241 | 3.87 | 0 | Hydrophobic |
| C17 | CE3 | TRP- 241 | 3.96 | 0 | Hydrophobic |
| C16 | CD1 | ILE- 245 | 4.03 | 0 | Hydrophobic |
| C26 | CG1 | ILE- 245 | 4.35 | 0 | Hydrophobic |
| C24 | CD1 | ILE- 245 | 3.64 | 0 | Hydrophobic |
