sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.750 Å
X-ray
2015-04-29
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 9.220 | 9.240 | 9.240 | 0.020 | 9.260 | 4 |
| Name: | Orexin receptor type 1 |
|---|---|
| ID: | OX1R_HUMAN |
| AC: | O43613 |
| 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: | 36 |
| Including | |
| Standard Amino Acids: | 36 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.124 | 1022.625 |
| % Hydrophobic | % Polar |
|---|---|
| 49.50 | 50.50 |
| According to VolSite | |
| HET Code: | SUV |
|---|---|
| Formula: | C23H23ClN6O2 |
| Molecular weight: | 450.921 g/mol |
| DrugBank ID: | DB09034 |
| Buried Surface Area: | 70.4 % |
| Polar Surface area: | 80.29 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 5 |
| H-Bond Donors: | 0 |
| Rings: | 5 |
| Aromatic rings: | 4 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| -7.22297 | 0.221 | -53.801 |
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 | CB | CYS- 99 | 4.2 | 0 | Hydrophobic |
| CL1 | CB | ALA- 102 | 3.92 | 0 | Hydrophobic |
| CL1 | CB | SER- 103 | 4.22 | 0 | Hydrophobic |
| C6 | CB | SER- 103 | 4.25 | 0 | Hydrophobic |
| C29 | CB | SER- 103 | 3.99 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 106 | 3.49 | 0 | Hydrophobic |
| CL1 | CZ3 | TRP- 112 | 3.41 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 122 | 3.74 | 0 | Hydrophobic |
| C4 | CG | PRO- 123 | 4.31 | 0 | Hydrophobic |
| C11 | CB | PRO- 123 | 4.34 | 0 | Hydrophobic |
| C16 | CB | PRO- 123 | 4.24 | 0 | Hydrophobic |
| C7 | CB | GLN- 126 | 3.79 | 0 | Hydrophobic |
| C11 | CG | GLN- 126 | 3.95 | 0 | Hydrophobic |
| C21 | CG | GLN- 126 | 3.92 | 0 | Hydrophobic |
| C16 | CE | MET- 183 | 3.57 | 0 | Hydrophobic |
| C30 | CE2 | PHE- 219 | 3.86 | 0 | Hydrophobic |
| C20 | CG1 | ILE- 314 | 3.9 | 0 | Hydrophobic |
| O2 | ND2 | ASN- 318 | 2.93 | 149.78 | H-Bond (Protein Donor) |
| C29 | CB | HIS- 344 | 4.02 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 347 | 3.7 | 0 | Hydrophobic |
| C29 | CE2 | TYR- 348 | 3.96 | 0 | Hydrophobic |
