sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.500 Å
X-ray
2015-01-06
| Min | Mean | Median | Standard Deviation | Max | Count | |
|---|---|---|---|---|---|---|
| pChEMBL: | 7.930 | 9.050 | 9.400 | 0.650 | 9.460 | 4 |
| Name: | Orexin receptor type 2 |
|---|---|
| ID: | OX2R_HUMAN |
| AC: | O43614 |
| 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: | 35 |
| Including | |
| Standard Amino Acids: | 35 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.164 | 1238.625 |
| % Hydrophobic | % Polar |
|---|---|
| 46.32 | 53.68 |
| According to VolSite | |
| HET Code: | SUV |
|---|---|
| Formula: | C23H23ClN6O2 |
| Molecular weight: | 450.921 g/mol |
| DrugBank ID: | DB09034 |
| Buried Surface Area: | 64.38 % |
| 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 |
|---|---|---|
| 52.4603 | 7.974 | 53.4356 |
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 |
| CL1 | CB | ALA- 110 | 4.25 | 0 | Hydrophobic |
| CL1 | CB | THR- 111 | 4.3 | 0 | Hydrophobic |
| C6 | CB | THR- 111 | 4.47 | 0 | Hydrophobic |
| C29 | CG2 | THR- 111 | 3.77 | 0 | Hydrophobic |
| CL1 | CG2 | VAL- 114 | 3.63 | 0 | Hydrophobic |
| CL1 | CZ3 | TRP- 120 | 3.51 | 0 | Hydrophobic |
| C6 | CG2 | ILE- 130 | 3.65 | 0 | Hydrophobic |
| C11 | CB | PRO- 131 | 4.39 | 0 | Hydrophobic |
| C7 | CB | GLN- 134 | 3.85 | 0 | Hydrophobic |
| C11 | CG | GLN- 134 | 4.26 | 0 | Hydrophobic |
| C22 | CG | GLN- 134 | 4.05 | 0 | Hydrophobic |
| C11 | CG2 | THR- 135 | 3.52 | 0 | Hydrophobic |
| C30 | CE1 | PHE- 227 | 4.29 | 0 | Hydrophobic |
| C20 | CG1 | ILE- 320 | 4.06 | 0 | Hydrophobic |
| O2 | ND2 | ASN- 324 | 2.98 | 167.3 | H-Bond (Protein Donor) |
| C29 | CB | HIS- 350 | 4.31 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 353 | 3.95 | 0 | Hydrophobic |
| C29 | CE2 | TYR- 354 | 4.39 | 0 | Hydrophobic |
