sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.350 Å
X-ray
2009-12-07
| Name: | Nuclear receptor ROR-gamma |
|---|---|
| ID: | RORG_HUMAN |
| AC: | P51449 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 22.616 |
|---|---|
| Number of residues: | 37 |
| Including | |
| Standard Amino Acids: | 34 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 3 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.762 | 678.375 |
| % Hydrophobic | % Polar |
|---|---|
| 62.69 | 37.31 |
| According to VolSite | |
| HET Code: | HC2 |
|---|---|
| Formula: | C27H46O2 |
| Molecular weight: | 402.653 g/mol |
| DrugBank ID: | DB04704 |
| Buried Surface Area: | 64.55 % |
| Polar Surface area: | 40.46 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 2 |
| H-Bond Donors: | 2 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| -24.8235 | 3.95579 | -16.7984 |
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 | HOH- 40 | 3.22 | 167.4 | H-Bond (Ligand Donor) |
| C27 | CZ3 | TRP- 317 | 3.46 | 0 | Hydrophobic |
| C16 | CB | CYS- 320 | 3.99 | 0 | Hydrophobic |
| C26 | CB | CYS- 320 | 4.09 | 0 | Hydrophobic |
| C7 | CB | HIS- 323 | 3.88 | 0 | Hydrophobic |
| C14 | CD1 | LEU- 324 | 4.33 | 0 | Hydrophobic |
| C26 | CD2 | LEU- 324 | 3.84 | 0 | Hydrophobic |
| C3 | CB | ALA- 327 | 3.96 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 361 | 4.13 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 361 | 4.39 | 0 | Hydrophobic |
| C2 | CB | ARG- 364 | 4.12 | 0 | Hydrophobic |
| C1 | CB | MET- 365 | 3.89 | 0 | Hydrophobic |
| C21 | CE | MET- 365 | 4.07 | 0 | Hydrophobic |
| C12 | CE | MET- 365 | 3.2 | 0 | Hydrophobic |
| C19 | CB | ALA- 368 | 3.66 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 376 | 4.47 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 376 | 3.84 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 376 | 3.57 | 0 | Hydrophobic |
| C15 | CE1 | PHE- 378 | 4.13 | 0 | Hydrophobic |
| C18 | CZ | PHE- 388 | 4.02 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 391 | 4.27 | 0 | Hydrophobic |
| C27 | CD1 | LEU- 391 | 3.81 | 0 | Hydrophobic |
| C22 | CD1 | ILE- 397 | 3.78 | 0 | Hydrophobic |
| C21 | CD1 | ILE- 400 | 3.65 | 0 | Hydrophobic |
| C23 | CD1 | ILE- 400 | 4.45 | 0 | Hydrophobic |
| C26 | CE1 | TYR- 502 | 4.34 | 0 | Hydrophobic |
