sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
2.200 Å
X-ray
2004-01-05
| Name: | Nuclear receptor ROR-alpha |
|---|---|
| ID: | RORA_HUMAN |
| AC: | P35398 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 32.539 |
|---|---|
| Number of residues: | 42 |
| Including | |
| Standard Amino Acids: | 41 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.569 | 681.750 |
| % Hydrophobic | % Polar |
|---|---|
| 62.38 | 37.62 |
| According to VolSite | |
| HET Code: | C3S |
|---|---|
| Formula: | C27H45O4S |
| Molecular weight: | 465.709 g/mol |
| DrugBank ID: | DB01990 |
| Buried Surface Area: | 70.64 % |
| Polar Surface area: | 74.81 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 0 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 7 |
| X | Y | Z |
|---|---|---|
| 20.5032 | 25.2339 | 17.7468 |
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 |
| O2 | N | GLN- 289 | 2.99 | 159.07 | H-Bond (Protein Donor) |
| C9 | CE1 | TYR- 290 | 4.14 | 0 | Hydrophobic |
| O3 | N | TYR- 290 | 2.88 | 157.61 | H-Bond (Protein Donor) |
| C65 | CZ3 | TRP- 320 | 3.22 | 0 | Hydrophobic |
| C57 | CB | CYS- 323 | 4.37 | 0 | Hydrophobic |
| C54 | SG | CYS- 323 | 4.07 | 0 | Hydrophobic |
| C35 | CB | CYS- 323 | 4.26 | 0 | Hydrophobic |
| C69 | CB | CYS- 323 | 3.48 | 0 | Hydrophobic |
| C32 | CB | LYS- 326 | 3.78 | 0 | Hydrophobic |
| C15 | CB | LYS- 326 | 4.48 | 0 | Hydrophobic |
| C57 | CD1 | ILE- 327 | 3.84 | 0 | Hydrophobic |
| C69 | CD1 | ILE- 327 | 4.27 | 0 | Hydrophobic |
| C30 | CG1 | ILE- 327 | 3.92 | 0 | Hydrophobic |
| C15 | CB | ALA- 330 | 4.29 | 0 | Hydrophobic |
| C7 | CB | ALA- 330 | 4.42 | 0 | Hydrophobic |
| C20 | CG1 | VAL- 364 | 4.36 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 364 | 4.2 | 0 | Hydrophobic |
| C50 | CE1 | PHE- 365 | 4.43 | 0 | Hydrophobic |
| C26 | CE1 | PHE- 365 | 4.5 | 0 | Hydrophobic |
| C4 | CB | ARG- 367 | 4.14 | 0 | Hydrophobic |
| C26 | SD | MET- 368 | 4.05 | 0 | Hydrophobic |
| C23 | CG | MET- 368 | 3.81 | 0 | Hydrophobic |
| C1 | CB | MET- 368 | 4.41 | 0 | Hydrophobic |
| O4 | NH1 | ARG- 370 | 3.11 | 123.27 | H-Bond (Protein Donor) |
| C44 | CB | ALA- 371 | 3.73 | 0 | Hydrophobic |
| C4 | CB | ALA- 371 | 4.42 | 0 | Hydrophobic |
| C40 | CG2 | VAL- 379 | 3.99 | 0 | Hydrophobic |
| C23 | CG2 | VAL- 379 | 4.21 | 0 | Hydrophobic |
| C44 | CG2 | VAL- 379 | 4.19 | 0 | Hydrophobic |
| C40 | CD1 | PHE- 381 | 4.3 | 0 | Hydrophobic |
| C32 | CD1 | PHE- 381 | 3.92 | 0 | Hydrophobic |
| C40 | CZ | PHE- 391 | 4.41 | 0 | Hydrophobic |
| C48 | CE2 | PHE- 391 | 3.95 | 0 | Hydrophobic |
| C60 | CD1 | LEU- 394 | 3.92 | 0 | Hydrophobic |
| C60 | CE2 | PHE- 399 | 4.13 | 0 | Hydrophobic |
| C54 | CD1 | ILE- 400 | 4.49 | 0 | Hydrophobic |
| C50 | CG1 | VAL- 403 | 3.91 | 0 | Hydrophobic |
| O2 | O | HOH- 1003 | 3.04 | 179.98 | H-Bond (Protein Donor) |
