sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.950 Å
X-ray
2017-06-07
| 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: | 38 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 0.090 | 293.625 |
| % Hydrophobic | % Polar |
|---|---|
| 36.78 | 63.22 |
| According to VolSite | |
| HET Code: | FMN |
|---|---|
| Formula: | C17H19N4O9P |
| Molecular weight: | 454.328 g/mol |
| DrugBank ID: | DB03247 |
| Buried Surface Area: | 0 % |
| Polar Surface area: | 217.05 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 12 |
| H-Bond Donors: | 4 |
| Rings: | 3 |
| Aromatic rings: | 1 |
| Anionic atoms: | 2 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| -40.989 | -108.182 | 246.736 |
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 |
| O1P | N | THR- 1012 | 3.16 | 148.27 | H-Bond (Protein Donor) |
| O3P | N | ASN- 1014 | 2.64 | 157.91 | H-Bond (Protein Donor) |
| O2P | N | THR- 1015 | 2.59 | 165.47 | H-Bond (Protein Donor) |
| C5' | CB | SER- 1058 | 4.15 | 0 | Hydrophobic |
| O5' | OG | SER- 1058 | 2.9 | 159.66 | H-Bond (Protein Donor) |
| O2' | O | THR- 1059 | 2.6 | 164.14 | H-Bond (Ligand Donor) |
| C8M | CZ3 | TRP- 1060 | 3.54 | 0 | Hydrophobic |
| C5' | CZ2 | TRP- 1060 | 3.78 | 0 | Hydrophobic |
| O4 | N | GLY- 1061 | 3.26 | 125.76 | H-Bond (Protein Donor) |
| N5 | N | GLY- 1061 | 2.52 | 120.7 | H-Bond (Protein Donor) |
| C7M | CB | ASP- 1062 | 3.89 | 0 | Hydrophobic |
| C4' | CB | CYS- 1093 | 3.75 | 0 | Hydrophobic |
| O2 | N | ASP- 1095 | 3.1 | 151.7 | H-Bond (Protein Donor) |
| C1' | CB | ASP- 1095 | 3.93 | 0 | Hydrophobic |
| C7M | CH2 | TRP- 1098 | 4.1 | 0 | Hydrophobic |
| C8M | CZ2 | TRP- 1098 | 4.43 | 0 | Hydrophobic |
| C1' | CE2 | TRP- 1098 | 4.4 | 0 | Hydrophobic |
| DuAr | DuAr | TRP- 1098 | 3.84 | 0 | Aromatic Face/Face |
| N3 | O | TYR- 1100 | 2.67 | 167.07 | H-Bond (Ligand Donor) |
| O2 | N | CYS- 1102 | 2.93 | 171.46 | H-Bond (Protein Donor) |
