sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.100 Å
X-ray
2002-10-31
| Name: | Nuclear receptor ROR-beta |
|---|---|
| ID: | RORB_RAT |
| AC: | P45446 |
| Organism: | Rattus norvegicus |
| Reign: | Eukaryota |
| TaxID: | 10116 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 28.641 |
|---|---|
| Number of residues: | 34 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.911 | 590.625 |
| % Hydrophobic | % Polar |
|---|---|
| 72.57 | 27.43 |
| According to VolSite | |
| HET Code: | REA |
|---|---|
| Formula: | C20H27O2 |
| Molecular weight: | 299.427 g/mol |
| DrugBank ID: | DB00755 |
| Buried Surface Area: | 63.11 % |
| Polar Surface area: | 40.12 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 0 |
| Rings: | 1 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 25.5397 | 28.7995 | 8.25391 |
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 | N | GLN- 21 | 2.97 | 165.66 | H-Bond (Protein Donor) |
| C20 | CD2 | TYR- 22 | 4.12 | 0 | Hydrophobic |
| O2 | N | TYR- 22 | 3.42 | 143.79 | H-Bond (Protein Donor) |
| C4 | SG | CYS- 55 | 4.06 | 0 | Hydrophobic |
| C18 | CB | CYS- 55 | 3.42 | 0 | Hydrophobic |
| C4 | CD1 | ILE- 59 | 4.48 | 0 | Hydrophobic |
| C18 | CG1 | ILE- 59 | 3.99 | 0 | Hydrophobic |
| C19 | CG | MET- 100 | 3.73 | 0 | Hydrophobic |
| C17 | SD | MET- 100 | 3.72 | 0 | Hydrophobic |
| C20 | CB | ALA- 103 | 4.03 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 111 | 3.65 | 0 | Hydrophobic |
| C18 | CE1 | PHE- 113 | 4.03 | 0 | Hydrophobic |
| C18 | CE1 | PHE- 123 | 4.22 | 0 | Hydrophobic |
| C4 | CD1 | LEU- 126 | 4.24 | 0 | Hydrophobic |
| C3 | CD2 | LEU- 131 | 3.95 | 0 | Hydrophobic |
| C2 | CG2 | VAL- 132 | 4.21 | 0 | Hydrophobic |
| C16 | CB | ALA- 135 | 3.8 | 0 | Hydrophobic |
| C17 | CE1 | PHE- 136 | 3.89 | 0 | Hydrophobic |
