sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.630 Å
X-ray
2002-11-19
| 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: | 20.236 |
|---|---|
| Number of residues: | 39 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 1 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.591 | 776.250 |
| % Hydrophobic | % Polar |
|---|---|
| 60.43 | 39.57 |
| According to VolSite | |
| HET Code: | CLR |
|---|---|
| Formula: | C27H46O |
| Molecular weight: | 386.654 g/mol |
| DrugBank ID: | DB04540 |
| Buried Surface Area: | 62.02 % |
| Polar Surface area: | 20.23 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 1 |
| H-Bond Donors: | 1 |
| Rings: | 4 |
| Aromatic rings: | 0 |
| Anionic atoms: | 0 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 1 |
| Rotatable Bonds: | 5 |
| X | Y | Z |
|---|---|---|
| 22.2524 | 25.1225 | 17.6158 |
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 |
| C26 | CH2 | TRP- 320 | 3.51 | 0 | Hydrophobic |
| C27 | CZ3 | TRP- 320 | 4.16 | 0 | Hydrophobic |
| C16 | CB | CYS- 323 | 3.98 | 0 | Hydrophobic |
| C22 | SG | CYS- 323 | 3.98 | 0 | Hydrophobic |
| C27 | CB | CYS- 323 | 4 | 0 | Hydrophobic |
| C23 | CB | CYS- 323 | 4.23 | 0 | Hydrophobic |
| C7 | CB | LYS- 326 | 4.13 | 0 | Hydrophobic |
| C15 | CB | LYS- 326 | 3.83 | 0 | Hydrophobic |
| C23 | CD1 | ILE- 327 | 3.91 | 0 | Hydrophobic |
| C27 | CD1 | ILE- 327 | 3.67 | 0 | Hydrophobic |
| C16 | CG1 | ILE- 327 | 3.82 | 0 | Hydrophobic |
| C7 | CB | ALA- 330 | 4.39 | 0 | Hydrophobic |
| C3 | CB | ALA- 330 | 4.16 | 0 | Hydrophobic |
| C1 | CG1 | VAL- 364 | 3.95 | 0 | Hydrophobic |
| C9 | CG1 | VAL- 364 | 4.17 | 0 | Hydrophobic |
| C12 | CE1 | PHE- 365 | 4.07 | 0 | Hydrophobic |
| C21 | CE1 | PHE- 365 | 4.5 | 0 | Hydrophobic |
| C2 | CB | ARG- 367 | 4.15 | 0 | Hydrophobic |
| C11 | CG | MET- 368 | 3.83 | 0 | Hydrophobic |
| C12 | SD | MET- 368 | 4.12 | 0 | Hydrophobic |
| C1 | CB | MET- 368 | 3.87 | 0 | Hydrophobic |
| C19 | CB | ALA- 371 | 4.14 | 0 | Hydrophobic |
| C11 | CG2 | VAL- 379 | 4.31 | 0 | Hydrophobic |
| C18 | CG1 | VAL- 379 | 3.99 | 0 | Hydrophobic |
| C19 | CG2 | VAL- 379 | 4.04 | 0 | Hydrophobic |
| C15 | CD1 | PHE- 381 | 3.78 | 0 | Hydrophobic |
| C16 | CE1 | PHE- 381 | 4.08 | 0 | Hydrophobic |
| C18 | CD1 | PHE- 381 | 4.07 | 0 | Hydrophobic |
| C16 | CE2 | PHE- 391 | 4.43 | 0 | Hydrophobic |
| C18 | CZ | PHE- 391 | 4.12 | 0 | Hydrophobic |
| C20 | CE2 | PHE- 391 | 3.82 | 0 | Hydrophobic |
| C22 | CD1 | LEU- 394 | 4.35 | 0 | Hydrophobic |
| C24 | CD1 | LEU- 394 | 3.56 | 0 | Hydrophobic |
| C26 | CD1 | LEU- 394 | 4.36 | 0 | Hydrophobic |
| C25 | CE2 | PHE- 399 | 3.76 | 0 | Hydrophobic |
| C21 | CD1 | ILE- 400 | 4.35 | 0 | Hydrophobic |
| C22 | CD1 | ILE- 400 | 4.05 | 0 | Hydrophobic |
| C24 | CD1 | ILE- 400 | 4.45 | 0 | Hydrophobic |
| C21 | CG1 | VAL- 403 | 3.76 | 0 | Hydrophobic |
| O1 | O | HOH- 1008 | 2.81 | 166.02 | H-Bond (Ligand Donor) |
