sc-PDB
An Annotated Database of Druggable Binding Sites from the Protein DataBank
An Annotated Database of Druggable Binding Sites from the Protein DataBank
1.900 Å
X-ray
2007-11-19
| Name: | Bile acid receptor |
|---|---|
| ID: | NR1H4_HUMAN |
| AC: | Q96RI1 |
| Organism: | Homo sapiens |
| Reign: | Eukaryota |
| TaxID: | 9606 |
| EC Number: | / |
| Chain Name: | Percentage of Residues within binding site |
|---|---|
| A | 100 % |
| B-Factor: | 30.761 |
|---|---|
| Number of residues: | 38 |
| Including | |
| Standard Amino Acids: | 38 |
| Non Standard Amino Acids: | 0 |
| Water Molecules: | 0 |
| Cofactors: | |
| Metals: | |
| Ligandability | Volume (Å3) |
|---|---|
| 1.924 | 563.625 |
| % Hydrophobic | % Polar |
|---|---|
| 71.26 | 28.74 |
| According to VolSite | |
| HET Code: | MUF |
|---|---|
| Formula: | C27H31O4 |
| Molecular weight: | 419.533 g/mol |
| DrugBank ID: | DB08220 |
| Buried Surface Area: | 74.08 % |
| Polar Surface area: | 77.43 Å2 |
| Number of | |
|---|---|
| H-Bond Acceptors: | 4 |
| H-Bond Donors: | 1 |
| Rings: | 5 |
| Aromatic rings: | 1 |
| Anionic atoms: | 1 |
| Cationic atoms: | 0 |
| Rule of Five Violation: | 0 |
| Rotatable Bonds: | 3 |
| X | Y | Z |
|---|---|---|
| 22.0125 | -8.2079 | 9.63058 |
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 |
| C2 | CE | MET- 265 | 4.1 | 0 | Hydrophobic |
| C53 | CB | LEU- 287 | 3.53 | 0 | Hydrophobic |
| O57 | OG1 | THR- 288 | 2.54 | 161.15 | H-Bond (Ligand Donor) |
| C55 | CB | THR- 288 | 4.1 | 0 | Hydrophobic |
| C7 | CE | MET- 290 | 4.37 | 0 | Hydrophobic |
| C9 | CE | MET- 290 | 4 | 0 | Hydrophobic |
| C1 | CE | MET- 290 | 3.74 | 0 | Hydrophobic |
| C12 | CB | ALA- 291 | 3.75 | 0 | Hydrophobic |
| C56 | CB | ALA- 291 | 4.24 | 0 | Hydrophobic |
| C2 | CB | HIS- 294 | 4.14 | 0 | Hydrophobic |
| C11 | CG | MET- 328 | 4.04 | 0 | Hydrophobic |
| C12 | SD | MET- 328 | 4.23 | 0 | Hydrophobic |
| C18 | CB | MET- 328 | 4.06 | 0 | Hydrophobic |
| C19 | CB | MET- 328 | 4.27 | 0 | Hydrophobic |
| C15 | CE2 | PHE- 329 | 4.26 | 0 | Hydrophobic |
| C16 | CZ | PHE- 329 | 4.06 | 0 | Hydrophobic |
| C18 | CZ | PHE- 329 | 3.88 | 0 | Hydrophobic |
| C2 | CG | ARG- 331 | 4.08 | 0 | Hydrophobic |
| C19 | CG | ARG- 331 | 3.92 | 0 | Hydrophobic |
| O76 | NH2 | ARG- 331 | 3.17 | 140.24 | H-Bond (Protein Donor) |
| O76 | NE | ARG- 331 | 2.93 | 156.64 | H-Bond (Protein Donor) |
| O76 | CZ | ARG- 331 | 3.48 | 0 | Ionic (Protein Cationic) |
| C7 | CB | SER- 332 | 3.4 | 0 | Hydrophobic |
| C19 | CB | SER- 332 | 3.92 | 0 | Hydrophobic |
| C7 | CE1 | PHE- 336 | 4.37 | 0 | Hydrophobic |
| C7 | CD2 | LEU- 348 | 4.3 | 0 | Hydrophobic |
| C7 | CD1 | ILE- 352 | 4.23 | 0 | Hydrophobic |
| C15 | CD1 | ILE- 352 | 4.13 | 0 | Hydrophobic |
| C16 | SD | MET- 365 | 4.41 | 0 | Hydrophobic |
| C16 | CE | MET- 450 | 4.39 | 0 | Hydrophobic |
